Identification code | phw1308 |
Empirical formula | C30H24F9N3 |
Formula weight | 597.52 |
Temperature/K | 110.05(10) |
Crystal system | orthorhombic |
Space group | Pbca |
a/Å | 19.0875(3) |
b/Å | 12.10177(17) |
c/Å | 24.0122(3) |
α/° | 90.00 |
β/° | 90.00 |
γ/° | 90.00 |
Volume/Å3 | 5546.65(15) |
Z | 8 |
ρcalcmg/mm3 | 1.431 |
m/mm‑1 | 0.127 |
F(000) | 2448.0 |
Crystal size/mm3 | 0.2777 × 0.1474 × 0.0697 |
2Θ range for data collection | 6.4 to 56.06° |
Index ranges | -24 ≤ h ≤ 13, -15 ≤ k ≤ 10, -31 ≤ l ≤ 18 |
Reflections collected | 14716 |
Independent reflections | 5708[R(int) = 0.0213] |
Data/restraints/parameters | 5708/37/406 |
Goodness-of-fit on F2 | 1.059 |
Final R indexes [I>=2σ (I)] | R1 = 0.0445, wR2 = 0.0958 |
Final R indexes [all data] | R1 = 0.0601, wR2 = 0.1041 |
Largest diff. peak/hole / e Å-3 | 0.23/-0.43 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
C1 | 5755.9(10) | 3960.9(14) | 2299.9(7) | 20.3(4) |
C2 | 5864.7(10) | 2895.2(15) | 1970.0(7) | 22.7(4) |
C3 | 5211.8(10) | 2555.2(15) | 1644.5(7) | 21.8(4) |
C4 | 4591.2(10) | 2434.6(15) | 2039.6(7) | 21.8(4) |
C5 | 4466.8(10) | 3504.3(14) | 2360.4(7) | 20.2(4) |
C6 | 5122.1(10) | 3846.3(14) | 2683.6(7) | 20.2(4) |
C7 | 6651.9(10) | 5115.8(14) | 2625.5(7) | 20.7(4) |
C8 | 7279.9(10) | 5394.2(14) | 2953.5(7) | 19.5(4) |
C9 | 7597.7(10) | 4622.6(14) | 3303.2(7) | 21.9(4) |
C10 | 8210.1(10) | 4871.6(14) | 3580.9(7) | 21.8(4) |
C11 | 8513.1(10) | 5911.2(14) | 3513.2(7) | 20.0(4) |
C12 | 8194.2(10) | 6696.7(14) | 3180.6(7) | 21.3(4) |
C13 | 7578.8(10) | 6439.9(14) | 2902.3(7) | 22.1(4) |
C14 | 5468.8(10) | 1537.4(15) | 848.1(7) | 23.1(4) |
C15 | 5689(1) | 572.1(15) | 519.3(7) | 22.8(4) |
C16 | 5978.1(11) | 742.9(16) | -4.6(8) | 29.0(5) |
C17 | 6235.0(12) | -132.2(16) | -316.6(8) | 30.7(5) |
C18 | 6185.6(11) | -1188.3(16) | -108.5(8) | 26.3(4) |
C19 | 5879.3(11) | -1379.0(16) | 407.9(8) | 28.4(4) |
C20 | 5636.7(11) | -501.1(16) | 720.4(8) | 25.7(4) |
C21 | 3570.0(9) | 4233.5(14) | 2895.3(7) | 19.6(4) |
C22 | 3030.8(9) | 4252.5(14) | 3332.3(7) | 18.9(4) |
C23 | 2797.3(10) | 3281.4(14) | 3581.4(7) | 21.4(4) |
C24 | 2324.9(10) | 3317.8(15) | 4017.8(7) | 23.0(4) |
C25 | 2080.7(10) | 4331.0(15) | 4205.9(7) | 22.4(4) |
C26 | 2303.6(11) | 5302.3(15) | 3956.0(8) | 26.6(4) |
C27 | 2775.8(10) | 5261.7(15) | 3521.3(8) | 24.2(4) |
C28 | 9206.2(10) | 6168.3(15) | 3769.7(8) | 24.9(4) |
C29 | 6469.3(12) | -2149.8(17) | -428.9(8) | 33.7(5) |
C30 | 1587.9(10) | 4397.8(14) | 4684.7(8) | 30.8(5) |
F1 | 9722.2(6) | 6174.4(10) | 3385.8(5) | 35.4(3) |
F2 | 9403.7(6) | 5451.4(10) | 4158.6(5) | 36.6(3) |
F3 | 9224.7(7) | 7176.2(10) | 4003.0(5) | 39.6(3) |
F4 | 5984.7(7) | -2927(1) | -519.8(6) | 48.7(4) |
F5 | 6989.6(7) | -2660.8(12) | -159.4(6) | 52.0(4) |
F6 | 6716.5(9) | -1877.2(12) | -927.4(6) | 60.0(4) |
F7A | 1913.0(16) | 4798(5) | 5137.8(10) | 43.3(9) |
F7B | 1670(5) | 5255(6) | 5011(3) | 59.0(15) |
F7C | 1220(20) | 5300(30) | 4560(30) | 65.4(13) |
F8A | 1336(4) | 3442(2) | 4853(2) | 59.0(15) |
F8B | 1590(5) | 3461(6) | 4977(4) | 65.4(13) |
F8C | 1941(13) | 4280(40) | 5159(6) | 52.3(18) |
F9A | 1060(2) | 5100(5) | 4609(2) | 65.4(13) |
F9B | 923(2) | 4419(8) | 4500(3) | 52.3(18) |
F9C | 1024(13) | 3760(30) | 4634(13) | 43.3(9) |
N1 | 6374.5(8) | 4165.8(12) | 2642.0(6) | 21.0(3) |
N2 | 5363.2(8) | 1500.1(12) | 1369.0(6) | 23.9(3) |
N3 | 3893.5(8) | 3361.2(12) | 2760.2(6) | 20.7(3) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
C1 | 20.9(9) | 19.2(8) | 20.8(8) | 2.1(7) | -0.6(8) | 2.3(7) |
C2 | 20.5(9) | 25.6(9) | 22.0(9) | -1.7(7) | 2.6(8) | 2.4(8) |
C3 | 25.7(10) | 21.2(9) | 18.6(8) | -2.2(7) | 0.1(8) | 3.1(8) |
C4 | 21.5(9) | 24.5(9) | 19.6(8) | -2.1(7) | -1.1(8) | 0.3(8) |
C5 | 21.3(9) | 19.9(9) | 19.5(8) | 2.0(7) | 2.5(8) | 2.7(8) |
C6 | 22.6(9) | 18.1(8) | 20.0(8) | -1.1(7) | 1.4(8) | 2.1(8) |
C7 | 21.9(10) | 19.4(8) | 20.7(9) | 1.6(7) | 3.0(8) | 4.2(8) |
C8 | 21.8(9) | 16.7(8) | 19.8(8) | -1.7(7) | 5.7(8) | 1.8(7) |
C9 | 26.7(10) | 16.4(8) | 22.6(9) | 1.0(7) | 3.2(8) | -3.2(8) |
C10 | 27.7(10) | 17.4(8) | 20.3(8) | 1.9(7) | 1.6(8) | 0.6(8) |
C11 | 23.5(10) | 19.4(8) | 17.1(8) | -2.8(7) | 5.6(8) | -0.8(8) |
C12 | 26.3(10) | 14.5(8) | 23.1(9) | -2.0(7) | 6.9(8) | -1.4(8) |
C13 | 27(1) | 16.0(8) | 23.3(9) | 2.3(7) | 5.1(8) | 2.9(8) |
C14 | 23.6(10) | 24.1(9) | 21.7(9) | -1.3(7) | -2.3(8) | 2.2(8) |
C15 | 22.4(10) | 26.9(9) | 19.0(8) | -2.8(7) | -3.3(8) | 1.9(8) |
C16 | 39.2(12) | 24.8(10) | 22.9(9) | 0.1(8) | 1.3(9) | -0.7(9) |
C17 | 37.7(12) | 33.1(11) | 21.3(9) | -3.2(8) | 5.3(9) | 2(1) |
C18 | 25.9(10) | 30.7(10) | 22.3(9) | -6.9(8) | -5.1(8) | 5.4(9) |
C19 | 33.3(11) | 25.7(10) | 26.2(10) | -0.2(8) | -4.8(9) | 3.0(9) |
C20 | 29.1(11) | 29.3(10) | 18.5(8) | -1.0(8) | -0.1(8) | 1.1(9) |
C21 | 19.2(9) | 20.3(8) | 19.3(8) | 1.9(7) | -3.2(8) | -0.7(8) |
C22 | 19.2(9) | 20.4(8) | 17.0(8) | 0.7(7) | -3.1(7) | 0.8(7) |
C23 | 22.8(9) | 18.2(8) | 23.2(9) | -2.0(7) | -1.7(8) | 0.6(8) |
C24 | 24.2(10) | 21.3(9) | 23.3(9) | 1.9(7) | -1.0(8) | -4.1(8) |
C25 | 22.7(10) | 25.8(9) | 18.6(8) | -2.4(7) | -0.1(8) | -4.3(8) |
C26 | 32.0(11) | 19.6(9) | 28.2(10) | -4.4(8) | 5.3(9) | 0.7(8) |
C27 | 28.6(10) | 19.4(9) | 24.7(9) | 1.7(7) | 2.8(8) | -0.4(8) |
C28 | 29.1(11) | 23.0(9) | 22.6(9) | -1.7(8) | 4.8(8) | -2.5(8) |
C29 | 36.5(12) | 35.8(11) | 28.8(10) | -9.0(9) | -5.5(10) | 8.7(10) |
C30 | 34.2(12) | 28.6(10) | 29.4(10) | -2.8(9) | 7.5(9) | -3.4(9) |
F1 | 27.0(6) | 46.0(7) | 33.1(6) | -4.2(5) | 9.2(5) | -9.0(6) |
F2 | 31.1(7) | 42.1(7) | 36.7(7) | 11.2(6) | -7.8(6) | -6.9(6) |
F3 | 42.2(8) | 33.2(6) | 43.3(7) | -17.6(6) | -4.8(6) | -6.1(6) |
F4 | 44.6(8) | 37.9(7) | 63.5(9) | -26.1(7) | -8.3(7) | 5.8(6) |
F5 | 46.8(8) | 54.0(8) | 55.1(8) | -23.6(7) | -18.0(7) | 28.1(7) |
F6 | 91.6(12) | 50.4(8) | 38.0(7) | -12.0(6) | 24.0(8) | 14.4(8) |
F7A | 56.2(17) | 49(2) | 24.8(11) | -18.5(11) | 10.5(11) | -6.5(17) |
F7B | 86(3) | 28.5(12) | 63(2) | -13.8(13) | 53(2) | -25.7(17) |
F7C | 48(2) | 89(3) | 59.3(19) | 26.1(18) | 33.7(16) | 29(2) |
F8A | 86(3) | 28.5(12) | 63(2) | -13.8(13) | 53(2) | -25.7(17) |
F8B | 48(2) | 89(3) | 59.3(19) | 26.1(18) | 33.7(16) | 29(2) |
F8C | 30(3) | 63(5) | 63(4) | 15(4) | 21(3) | 13(3) |
F9A | 48(2) | 89(3) | 59.3(19) | 26.1(18) | 33.7(16) | 29(2) |
F9B | 30(3) | 63(5) | 63(4) | 15(4) | 21(3) | 13(3) |
F9C | 56.2(17) | 49(2) | 24.8(11) | -18.5(11) | 10.5(11) | -6.5(17) |
N1 | 20.8(8) | 19.7(7) | 22.4(8) | -0.1(6) | 1.5(7) | 1.4(6) |
N2 | 25.2(9) | 24.2(8) | 22.3(8) | -3.9(6) | 0.2(7) | 2.8(7) |
N3 | 20.5(8) | 22.5(8) | 19.2(7) | 0.2(6) | 0.7(6) | 1.1(7) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
C1 | C2 | 1.528(2) | C19 | C20 | 1.381(3) | |
C1 | C6 | 1.527(2) | C21 | C22 | 1.470(2) | |
C1 | N1 | 1.459(2) | C21 | N3 | 1.265(2) | |
C2 | C3 | 1.528(3) | C22 | C23 | 1.392(2) | |
C3 | C4 | 1.525(3) | C22 | C27 | 1.391(2) | |
C3 | N2 | 1.467(2) | C23 | C24 | 1.383(3) | |
C4 | C5 | 1.525(2) | C24 | C25 | 1.387(3) | |
C5 | C6 | 1.529(3) | C25 | C26 | 1.387(3) | |
C5 | N3 | 1.466(2) | C25 | C30 | 1.488(3) | |
C7 | C8 | 1.473(3) | C26 | C27 | 1.380(3) | |
C7 | N1 | 1.266(2) | C28 | F1 | 1.349(2) | |
C8 | C9 | 1.395(2) | C28 | F2 | 1.329(2) | |
C8 | C13 | 1.393(2) | C28 | F3 | 1.343(2) | |
C9 | C10 | 1.379(3) | C29 | F4 | 1.337(3) | |
C10 | C11 | 1.394(2) | C29 | F5 | 1.337(2) | |
C11 | C12 | 1.383(2) | C29 | F6 | 1.328(2) | |
C11 | C28 | 1.492(3) | C30 | F7A | 1.343(2) | |
C12 | C13 | 1.387(3) | C30 | F7B | 1.310(3) | |
C14 | C15 | 1.471(2) | C30 | F7C | 1.332(4) | |
C14 | N2 | 1.268(2) | C30 | F8A | 1.316(3) | |
C15 | C16 | 1.389(3) | C30 | F8B | 1.334(4) | |
C15 | C20 | 1.389(3) | C30 | F8C | 1.331(4) | |
C16 | C17 | 1.387(3) | C30 | F9A | 1.330(3) | |
C17 | C18 | 1.375(3) | C30 | F9B | 1.344(4) | |
C18 | C19 | 1.390(3) | C30 | F9C | 1.329(4) | |
C18 | C29 | 1.496(3) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
C6 | C1 | C2 | 110.12(15) | C24 | C23 | C22 | 120.50(17) | |
N1 | C1 | C2 | 108.98(14) | C23 | C24 | C25 | 119.59(17) | |
N1 | C1 | C6 | 108.46(14) | C24 | C25 | C30 | 120.81(16) | |
C3 | C2 | C1 | 112.45(15) | C26 | C25 | C24 | 120.35(17) | |
C4 | C3 | C2 | 109.95(14) | C26 | C25 | C30 | 118.83(16) | |
N2 | C3 | C2 | 107.73(15) | C27 | C26 | C25 | 119.84(17) | |
N2 | C3 | C4 | 110.51(15) | C26 | C27 | C22 | 120.43(17) | |
C3 | C4 | C5 | 110.74(15) | F1 | C28 | C11 | 111.50(15) | |
C4 | C5 | C6 | 111.02(15) | F2 | C28 | C11 | 113.92(15) | |
N3 | C5 | C4 | 110.29(14) | F2 | C28 | F1 | 106.06(16) | |
N3 | C5 | C6 | 108.07(14) | F2 | C28 | F3 | 106.99(15) | |
C1 | C6 | C5 | 111.49(14) | F3 | C28 | C11 | 112.64(16) | |
N1 | C7 | C8 | 122.08(16) | F3 | C28 | F1 | 105.12(15) | |
C9 | C8 | C7 | 121.50(16) | F4 | C29 | C18 | 112.37(18) | |
C13 | C8 | C7 | 119.57(16) | F5 | C29 | C18 | 112.30(16) | |
C13 | C8 | C9 | 118.89(17) | F5 | C29 | F4 | 105.51(17) | |
C10 | C9 | C8 | 120.89(16) | F6 | C29 | C18 | 113.50(18) | |
C9 | C10 | C11 | 119.50(17) | F6 | C29 | F4 | 105.87(17) | |
C10 | C11 | C28 | 120.51(16) | F6 | C29 | F5 | 106.69(18) | |
C12 | C11 | C10 | 120.34(17) | F7A | C30 | C25 | 110.71(18) | |
C12 | C11 | C28 | 119.04(16) | F7B | C30 | C25 | 115.5(3) | |
C11 | C12 | C13 | 119.81(16) | F7B | C30 | F8B | 110.9(5) | |
C12 | C13 | C8 | 120.52(17) | F7B | C30 | F9B | 107.2(5) | |
N2 | C14 | C15 | 123.14(17) | F7C | C30 | C25 | 102(2) | |
C16 | C15 | C14 | 118.77(17) | F8A | C30 | C25 | 114.9(2) | |
C16 | C15 | C20 | 118.85(17) | F8A | C30 | F7A | 103.7(2) | |
C20 | C15 | C14 | 122.36(17) | F8B | C30 | C25 | 111.0(4) | |
C17 | C16 | C15 | 121.06(18) | F8B | C30 | F9B | 101.1(5) | |
C18 | C17 | C16 | 119.28(18) | F8C | C30 | C25 | 109.6(12) | |
C17 | C18 | C19 | 120.48(18) | F9A | C30 | C25 | 114.1(2) | |
C17 | C18 | C29 | 120.72(18) | F9A | C30 | F7A | 103.3(3) | |
C19 | C18 | C29 | 118.79(18) | F9B | C30 | C25 | 110.1(3) | |
C20 | C19 | C18 | 119.87(18) | F9C | C30 | C25 | 114.2(10) | |
C19 | C20 | C15 | 120.42(18) | F9C | C30 | F7C | 91(3) | |
N3 | C21 | C22 | 122.53(16) | F9C | C30 | F8C | 115.4(18) | |
C23 | C22 | C21 | 121.18(16) | C7 | N1 | C1 | 118.35(15) | |
C27 | C22 | C21 | 119.45(16) | C14 | N2 | C3 | 116.44(16) | |
C27 | C22 | C23 | 119.28(16) | C21 | N3 | C5 | 115.69(15) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | C4 | -56.6(2) | C19 | C18 | C29 | F6 | 176.73(19) | |
C1 | C2 | C3 | N2 | -177.12(14) | C20 | C15 | C16 | C17 | -2.3(3) | |
C2 | C1 | C6 | C5 | -54.57(19) | C21 | C22 | C23 | C24 | 175.59(16) | |
C2 | C1 | N1 | C7 | 130.36(17) | C21 | C22 | C27 | C26 | -175.75(17) | |
C2 | C3 | C4 | C5 | 56.83(19) | C22 | C21 | N3 | C5 | -173.66(15) | |
C2 | C3 | N2 | C14 | -105.64(19) | C22 | C23 | C24 | C25 | 0.3(3) | |
C3 | C4 | C5 | C6 | -57.22(19) | C23 | C22 | C27 | C26 | 0.9(3) | |
C3 | C4 | C5 | N3 | -176.98(14) | C23 | C24 | C25 | C26 | 0.5(3) | |
C4 | C3 | N2 | C14 | 134.22(18) | C23 | C24 | C25 | C30 | -178.27(17) | |
C4 | C5 | C6 | C1 | 56.25(19) | C24 | C25 | C26 | C27 | -0.6(3) | |
C4 | C5 | N3 | C21 | -154.59(16) | C24 | C25 | C30 | F7A | 107.9(3) | |
C6 | C1 | C2 | C3 | 55.35(19) | C24 | C25 | C30 | F7B | 144.9(6) | |
C6 | C1 | N1 | C7 | -109.75(17) | C24 | C25 | C30 | F7C | -149(3) | |
C6 | C5 | N3 | C21 | 83.88(18) | C24 | C25 | C30 | F8A | -9.2(5) | |
C7 | C8 | C9 | C10 | 175.90(16) | C24 | C25 | C30 | F8B | 17.5(6) | |
C7 | C8 | C13 | C12 | -175.99(16) | C24 | C25 | C30 | F8C | 79(2) | |
C8 | C7 | N1 | C1 | -179.55(15) | C24 | C25 | C30 | F9A | -136.1(4) | |
C8 | C9 | C10 | C11 | 0.4(3) | C24 | C25 | C30 | F9B | -93.6(5) | |
C9 | C8 | C13 | C12 | 2.1(3) | C24 | C25 | C30 | F9C | -52(2) | |
C9 | C10 | C11 | C12 | 1.5(3) | C25 | C26 | C27 | C22 | -0.1(3) | |
C9 | C10 | C11 | C28 | -174.75(16) | C26 | C25 | C30 | F7A | -71.0(4) | |
C10 | C11 | C12 | C13 | -1.6(3) | C26 | C25 | C30 | F7B | -33.9(7) | |
C10 | C11 | C28 | F1 | 104.56(19) | C26 | C25 | C30 | F7C | 32(3) | |
C10 | C11 | C28 | F2 | -15.4(2) | C26 | C25 | C30 | F8A | 172.0(4) | |
C10 | C11 | C28 | F3 | -137.53(17) | C26 | C25 | C30 | F8B | -161.3(6) | |
C11 | C12 | C13 | C8 | -0.2(3) | C26 | C25 | C30 | F8C | -100(2) | |
C12 | C11 | C28 | F1 | -71.7(2) | C26 | C25 | C30 | F9A | 45.1(4) | |
C12 | C11 | C28 | F2 | 168.27(16) | C26 | C25 | C30 | F9B | 87.6(5) | |
C12 | C11 | C28 | F3 | 46.2(2) | C26 | C25 | C30 | F9C | 129(2) | |
C13 | C8 | C9 | C10 | -2.1(3) | C27 | C22 | C23 | C24 | -1.0(3) | |
C14 | C15 | C16 | C17 | 175.85(19) | C28 | C11 | C12 | C13 | 174.74(16) | |
C14 | C15 | C20 | C19 | -177.03(18) | C29 | C18 | C19 | C20 | 177.65(18) | |
C15 | C14 | N2 | C3 | 174.29(17) | C30 | C25 | C26 | C27 | 178.20(18) | |
C15 | C16 | C17 | C18 | 1.7(3) | N1 | C1 | C2 | C3 | 174.22(14) | |
C16 | C15 | C20 | C19 | 1.1(3) | N1 | C1 | C6 | C5 | -173.75(14) | |
C16 | C17 | C18 | C19 | 0.3(3) | N1 | C7 | C8 | C9 | -0.5(3) | |
C16 | C17 | C18 | C29 | -178.85(19) | N1 | C7 | C8 | C13 | 177.49(17) | |
C17 | C18 | C19 | C20 | -1.5(3) | N2 | C3 | C4 | C5 | 175.63(14) | |
C17 | C18 | C29 | F4 | -124.2(2) | N2 | C14 | C15 | C16 | -162.19(19) | |
C17 | C18 | C29 | F5 | 117.0(2) | N2 | C14 | C15 | C20 | 15.9(3) | |
C17 | C18 | C29 | F6 | -4.1(3) | N3 | C5 | C6 | C1 | 177.32(13) | |
C18 | C19 | C20 | C15 | 0.8(3) | N3 | C21 | C22 | C23 | -6.7(3) | |
C19 | C18 | C29 | F4 | 56.6(2) | N3 | C21 | C22 | C27 | 169.86(17) | |
C19 | C18 | C29 | F5 | -62.1(3) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H1 | 5682 | 4592 | 2038 | 24 |
H2A | 6259 | 2999 | 1707 | 27 |
H2B | 5994 | 2294 | 2230 | 27 |
H3 | 5103 | 3129 | 1357 | 26 |
H4A | 4684 | 1826 | 2305 | 26 |
H4B | 4166 | 2245 | 1824 | 26 |
H5 | 4341 | 4104 | 2092 | 24 |
H6A | 5035 | 4560 | 2873 | 24 |
H6B | 5224 | 3286 | 2973 | 24 |
H7 | 6449 | 5666 | 2394 | 25 |
H9 | 7389 | 3916 | 3351 | 26 |
H10 | 8424 | 4339 | 3817 | 26 |
H12 | 8396 | 7410 | 3143 | 26 |
H13 | 7359 | 6981 | 2675 | 26 |
H14 | 5403 | 2221 | 661 | 28 |
H16 | 6000 | 1471 | -151 | 35 |
H17 | 6443 | -4 | -670 | 37 |
H19 | 5837 | -2112 | 545 | 34 |
H20 | 5433 | -632 | 1075 | 31 |
H21 | 3680 | 4902 | 2707 | 23 |
H23 | 2964 | 2588 | 3451 | 26 |
H24 | 2168 | 2653 | 4188 | 28 |
H26 | 2132 | 5994 | 4084 | 32 |
H27 | 2928 | 5928 | 3350 | 29 |
Experimental
Single crystals of C30H24F9N3 [phw1308] were []. A suitable crystal was selected and [oil on loop] on a Oxford Diffraction Supernova diffractometer. The crystal was kept at 110.05(10) K during data collection. Using Olex2 [1], the structure was solved with the Superflip [2] structure solution program using Charge Flipping and refined with the ShelXL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [phw1308]
Crystal Data for C30H24F9N3 (M =597.52): orthorhombic, space group Pbca (no. 61), a = 19.0875(3) Å, b = 12.10177(17) Å, c = 24.0122(3) Å, V = 5546.65(15) Å3, Z = 8, T = 110.05(10) K, μ(Mo Kα) = 0.127 mm-1, Dcalc = 1.431 g/mm3, 14716 reflections measured (6.4 ≤ 2Θ ≤ 56.06), 5708 unique (Rint = 0.0213) which were used in all calculations. The final R1 was 0.0445 (>2sigma(I)) and wR2 was 0.1041 (all data).
This report has been created with Olex2, compiled on Apr 23 2013 17:59:47. Please let us know if there are any errors or if you would like to have additional featrues.