Crystallography Open Database

Information card for entry 4118201

Preview

Coordinates	4118201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H12 Cl3 Cu D3 N2 O
Calculated formula	C6 H12 Cl3 Cu D3 N2 O
SMILES	[Cu](Cl)(Cl)(Cl)([O]([2H])[2H])[N]12CC[N+](CC2)([2H])CC1
Title of publication	Ferroelectricity Induced by Ordering of Twisting Motion in a Molecular Rotor
Authors of publication	Yi Zhang; Wen Zhang; Shen-Hui Li; Qiong Ye; Hong-Ling Cai; Feng Deng; Ren-Gen Xiong; Songping D. Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11044 - 11049
a	15.847 ± 0.007 Å
b	7.682 ± 0.003 Å
c	8.976 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1092.7 ± 0.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0201
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0477
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
178953 (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 4/11/82.	4118201.cif
75723	2013-03-12	cif/ Adding structures of 4118201 via cif-deposit CGI script.	4118201.cif