Crystallography Open Database

Information card for entry 4337939

Preview

Coordinates	4337939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 N4 Ni O2 S6
Calculated formula	C22 H34 N4 Ni O2 S6
SMILES	[Ni]123N(C(=O)C4=C(SC(S4)=C4SC(=C(S4)SC)SC)C(=O)N2CC[NH]3CCCC)CC[NH]1CCCC
Title of publication	Effect of Metal Coordination on Photocurrent Response Properties of a Tetrathiafulvalene Organogel Film.
Authors of publication	Ji, Shu-Fang; Sun, Yong-Gang; Huo, Peng; Shen, Wei-Chun; Huang, Yu-De; Zhu, Qin-Yu; Dai, Jie
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	7
Pages of publication	3611
a	13.065 ± 0.004 Å
b	13.698 ± 0.004 Å
c	15.968 ± 0.004 Å
α	90°
β	90.385 ± 0.008°
γ	90°
Cell volume	2857.6 ± 1.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4337939.cif
109926	2014-04-17	cif/ Updating files of 4337939, 4337940 Original log message: Adding full bibliography for 4337939--4337940.cif.	4337939.cif
108497	2014-04-02	cif/ Adding structures of 4337939, 4337940 via cif-deposit CGI script.	4337939.cif