Crystallography Open Database

Information card for entry 4503934

Preview

Coordinates	4503934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 Br N2 O2 S6
Calculated formula	C12 H14 Br N2 O2 S6
SMILES	[Br-].S1C(=C(SC1=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	7.1863 ± 0.0009 Å
b	25.31 ± 0.003 Å
c	10.2043 ± 0.0012 Å
α	90°
β	107.645 ± 0.003°
γ	90°
Cell volume	1768.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0633
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
179574 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/39.	4503934.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503934.cif
44826	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4503932, 4503933, 4503934 via cif-deposit CGI script.	4503934.cif