Crystallography Open Database

Information card for entry 4117917

Preview

Coordinates	4117917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H27 N2 O6 S12
Calculated formula	C32 H27 N2 O6 S12
SMILES	S1C(SC2=C1SCCS2)=C1SC=C(S1)C(=O)N.S1C(SC2=C1SCCS2)=C1SC=C(S1)C(=O)N.[O-]C(=O)C#CC12CCC(CC1)(CC2)C#CC(=O)O
Title of publication	Design and Evaluation of a Crystalline Hybrid of Molecular Conductors and Molecular Rotors
Authors of publication	Cyprien Lemouchi; Cécile Mézière; Leokadiya Zorina; Sergey Simonov; Antonio Rodríguez-Fortea; Enric Canadell; Pawel Wzietek; Pascale Auban-Senzier; Claude Pasquier; Thierry Giamarchi; Miguel A. Garcia-Garibay; Patrick Batail
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7880 - 7891
a	14.69 ± 0.004 Å
b	6.6624 ± 0.0012 Å
c	18.941 ± 0.011 Å
α	90°
β	96.85 ± 0.03°
γ	90°
Cell volume	1840.5 ± 1.2 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 a 1
Hall space group symbol	P -2ya
Residual factor for all reflections	0.1161
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.1942
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117917.cif
75055	2013-03-06	cif/ Adding structures of 4117917 via cif-deposit CGI script.	4117917.cif