BZ_14033_25059_Q34

ed@ed Team Member :
Date : 27/8/15
Job Name : BZ_14033_25059_Q34
Empirical Formula : H6 C6
Structure Type : r_hn

r-factors

R_G	16.35%
R_D	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	R_G	R_D	Scale Factor, k	e.s.d.	Corr. Parameter	del-s (nm^-1)	s_min (nm^-1)	sw₁ (nm^-1)	sw₂ (nm^-1)	s_max (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