Crystallography Open Database

Information card for entry 4117915

Preview

Coordinates	4117915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 O4
Calculated formula	C14 H14 O4
SMILES	C(=O)(C#CC12CCC(CC1)(CC2)C#CC(=O)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	6.8168 ± 0.0013 Å
b	16.553 ± 0.004 Å
c	23.215 ± 0.004 Å
α	90°
β	101.414 ± 0.017°
γ	90°
Cell volume	2567.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.2236
Residual factor for significantly intense reflections	0.119
Weighted residual factors for significantly intense reflections	0.2097
Weighted residual factors for all reflections included in the refinement	0.2684
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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.	4117915.cif
75053	2013-03-06	cif/ Adding structures of 4117915 via cif-deposit CGI script.	4117915.cif