Crystallography Open Database

Information card for entry 4117916

Preview

Coordinates	4117916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H112 N2 O12
Calculated formula	C74 H112 N2 O12
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	9.4781 ± 0.0003 Å
b	13.8557 ± 0.0004 Å
c	27.3763 ± 0.0005 Å
α	90°
β	95.713 ± 0.005°
γ	90°
Cell volume	3577.35 ± 0.17 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
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	0.1308
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4117916.cif
75054	2013-03-06	cif/ Adding structures of 4117916 via cif-deposit CGI script.	4117916.cif