Crystallography Open Database

Information card for entry 7223008

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Structure parameters

Formula	C20 H19 Br4 Cl Fe N3 O3
Calculated formula	C20 H19 Br4 Cl Fe N3 O3
Title of publication	Development of an efficient magnetically separable nanocatalyst: Theoretical approach on the role of ligand backbone on epoxidation capability
Authors of publication	Chattopadhyay, Tanmay; Adhikary, Jaydeep; Datta, Arnab; Dasgupta, Sanchari; Chakraborty, Aratrika; Menendez-Rodriguez, M. Isabel
Journal of publication	RSC Adv.
Year of publication	2015
a	13.314 ± 0.006 Å
b	14.72 ± 0.006 Å
c	13.228 ± 0.006 Å
α	90°
β	101.192 ± 0.006°
γ	90°
Cell volume	2543.1 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0964
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1247
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	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.	7223008.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7223008.cif
169704	2015-10-23	cif/ Adding structures of 7223008 via cif-deposit CGI script.	7223008.cif