Crystallography Open Database

Information card for entry 4349560

Preview

Coordinates	4349560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Cl2 Co N5 O2
Calculated formula	C24 H28 Cl2 Co N5 O2
SMILES	c1ccc2C(=O)N3c4cc(c(cc4N4[Co]3(n12)n1c(C4=O)ccc1)Cl)Cl.CC[N+](CC)(CC)CC
Title of publication	Cobalt complexes of pyrrolecarboxamide ligands as catalysts in nitro reduction reactions: influence of electronic substituents on catalysis and mechanistic insights
Authors of publication	Yadav, Sunil; Kumar, Sushil; Gupta, Rajeev
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	2
Pages of publication	324
a	12.4118 ± 0.0009 Å
b	13.9055 ± 0.0016 Å
c	13.967 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2410.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0919
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.2028
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
234883 (current)	2019-11-23	cif/ Adding structures of 4349560 via cif-deposit CGI script.	4349560.cif