Crystallography Open Database

Information card for entry 4118202

Preview

Coordinates	4118202.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	C1C[N]2(CC[N+]1([2H])CC2)[Cu](Cl)([O]([2H])[2H])(Cl)Cl
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	15.818 ± 0.003 Å
b	9.095 ± 0.0018 Å
c	7.85 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1129.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4118202.cif
75724	2013-03-12	cif/ Adding structures of 4118202 via cif-deposit CGI script.	4118202.cif