ed@ed Team Member :
Date : 27/8/15
Job Name : BZ_14033_25059_Q34
Empirical Formula : H6 C6
Structure Type : rhn
r-factors
RG | 16.35% |
RD | 10.82% |
Independent parameters
Parameter | Value | e.s.d. | Original | |
---|---|---|---|---|
p1 | rCC | 1.39607 | .00112 | 1.39750 |
p2 | rCH | 1.10815 | .00752 | 1.09000 |
Amplitudes of vibration
Amplitude | Distance (ra) (pm) | e.s.d. (pm) | Distance (rh) (pm) | e.s.d. (pm) | u-Value (pm) | e.s.d. (pm) | Mult. | k-Value (pm) | Anharmonicity (pm-1) | Area | Orig. u-Value (pm) | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
u1 | C(1)-H(7) | 110.3786 | .7576 | .7576 | .7576 | 9.2750 | 1.3949 | 6.00 | .3400 | .0200 | 21.1 | 7.3400 |
u2 | C(1)-C(2) | 139.5153 | .1118 | .1118 | .1118 | 4.5967 | .4021 | 6.00 | .0600 | .0200 | 100.0 | 4.4300 |
u3 | C(1)...H(8) | 216.9162 | .6411 | .6411 | .6411 | 8.9979 | .9829 | 12.00 | -.0600 | .0000 | 21.4 | 9.4300 |
u4 | C(1)...C(3) | 241.4561 | .1936 | .1936 | .1936 | 6.4063 | .4133 | 6.00 | -.1800 | .0000 | 57.8 | 5.2300 |
u5 | H(7)...H(8) | 250.0314 | .7711 | 250.4216 | .7711 | 15.1800 | (fixed) | 6.00 | .5300 | .0000 | 1.5 | 15.1800 |
u6 | C(1)...C(4) | 278.7059 | .2237 | .2237 | .2237 | 8.8027 | .6716 | 3.00 | -.2300 | .0000 | 25.0 | 5.8200 |
u7 | C(1)...H(9) | 341.1487 | .7428 | .7428 | .7428 | 11.4047 | .6673 | 12.00 | -.7600 | .0000 | 13.6 | 9.0600 |
u8 | C(1)...H(10) | 388.7294 | .8001 | .8001 | .8001 | 9.4496 | .7982 | 6.00 | -1.0700 | .0000 | 6.0 | 8.9900 |
u9 | H(7)...H(9) | 432.1590 | 1.3317 | 433.7429 | 1.3317 | 12.3900 | (fixed) | 6.00 | -1.2300 | .0000 | .9 | 12.3900 |
u10 | H(7)...H(10) | 498.5078 | 1.5373 | 500.8432 | 1.5373 | 11.3100 | (fixed) | 3.00 | -2.0800 | .0000 | .4 | 11.3100 |
Non-ed Data
Name | Type | Value | Calculated | Difference | Uncertainty |
---|---|---|---|---|---|
u7 | Amplitude | .09060 | .11405 | -.02345 | .00900 |
u8 | Amplitude | .08990 | .09450 | -.00460 | .00900 |
Experimental datasets
Dataset | RG | RD | Scale Factor, k | e.s.d. | Corr. Parameter | del-s (nm-1) | smin (nm-1) | sw1 (nm-1) | sw2 (nm-1) | smax (nm-1) | Camera Dist. (mm) | Electron Wavelength (pm) |
---|---|---|---|---|---|---|---|---|---|---|---|---|
short | 16.88% | 10.09% | .5667 | .0196 | .4891 | 2.00 | 52.00 | 68.00 | 228.00 | 250.00 | 140.3300 | 6.4500 |
long | 15.94% | 11.34% | .5595 | .0140 | .4951 | 2.00 | 28.00 | 48.00 | 128.00 | 140.00 | 250.5900 | 6.4500 |
Least Squares Correlation Matrix
p1 | p2 | u1 | u2 | u3 | u4 | u6 | u7 | u8 | k1 | k2 | |
---|---|---|---|---|---|---|---|---|---|---|---|
p1 | 100 | ||||||||||
p2 | 100 | -54 | |||||||||
u1 | 100 | ||||||||||
u2 | 100 | 72 | |||||||||
u3 | 100 | 54 | |||||||||
u4 | 100 | 57 | |||||||||
u6 | 100 | ||||||||||
u7 | 100 | ||||||||||
u8 | 100 | ||||||||||
k1 | 100 | ||||||||||
k2 | 100 |