Crystallography Open Database

Information card for entry 7043133

Preview

Coordinates	7043133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H63 B2 F8 Fe N9
Calculated formula	C48 H63 B2 F8 Fe N9
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c12C=[N]([C@H](c3ccccc3)C)[Fe]34([n]1ccn2CCCC)([n]1c(C=[N]3[C@H](c2ccccc2)C)n(cc1)CCCC)[n]1c(C=[N]4[C@H](c2ccccc2)C)n(cc1)CCCC
Title of publication	Polymorphism of chiral iron(II) complex: spin-crossover and ferroelectric properties
Authors of publication	Han, Wang-Kang; Qin, Long-Fang; Pang, Chun-Yan; Cheng, Cai-Kun; Zhu, Wei; Li, Zhi-Hua; Li, Zaijun; Ren, Xuehong; Gu, Zhi-Guo
Journal of publication	Dalton Trans.
Year of publication	2017
a	17.0031 ± 0.0002 Å
b	17.0031 ± 0.0002 Å
c	17.0031 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4915.69 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.0535
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
197013 (current)	2017-05-27	cif/ Adding structures of 7043133, 7043134 via cif-deposit CGI script.	7043133.cif