Crystallography Open Database

Information card for entry 7222240

Preview

Structure parameters

Formula	C123 H143 Cl6 Fe3 N29 O24
Calculated formula	C123 H143 Cl6 Fe3 N29 O24
Title of publication	Optical recognition of alkyl nitrile by a homochiral iron(ii) spin crossover host
Authors of publication	Qin, Long-Fang; Pang, Chun-Yan; Han, Wang-Kang; Zhang, Feng-Li; Tian, Lei; Gu, Zhi-Guo; Ren, Xuehong; Li, Zaijun
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	41
Pages of publication	7956
a	15.7576 ± 0.0002 Å
b	21.7812 ± 0.0002 Å
c	40.7465 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	13985 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222240.cif
171041	2015-12-09	cif/ Updating files of 7222239, 7222240, 7222241 Original log message: Adding full bibliography for 7222239--7222241.cif.	7222240.cif
158202	2015-09-22	cif/ Adding structures of 7222239, 7222240, 7222241 via cif-deposit CGI script.	7222240.cif