Crystallography Open Database

Information card for entry 4503932

Preview

Coordinates	4503932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Br4 Cu N4 O4 S12
Calculated formula	C24 H28 Br4 Cu N4 O4 S12
SMILES	C1(=C(SC(S1)=C1SC(=C(S1)SC)SC)C(=O)NC)C(=O)NC.Br[Cu](Br)([Br-])[Br-].C1(=C(SC(S1)=C1SC(=C(S1)SC)SC)C(=O)NC)C(=O)NC
Title of publication	Tetrathiafulvalene-Diamide Salts with S···S and C···C Stacked Radical Couples
Authors of publication	Lu, Wen; Zhu, Qin-Yu; Dai, Jie; Zhang, Yong; Bian, Guo-Qing; Liu, Yu; Zhang, De-Qing
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	4
Pages of publication	652
a	24.14 ± 0.003 Å
b	11.7092 ± 0.0012 Å
c	14.2102 ± 0.0017 Å
α	90°
β	98.537 ± 0.003°
γ	90°
Cell volume	3972.2 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 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.	4503932.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503932.cif
44826	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4503932, 4503933, 4503934 via cif-deposit CGI script.	4503932.cif