Crystallography Open Database

Information card for entry 7221742

Preview

Coordinates	7221742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Co N5 O3
Calculated formula	C28 H28 Co N5 O3
SMILES	[Co]123([O]=Cc4c(ccc5c4cccc5)O3)(Oc3c(C=[N]1CC[N]2(CC)CC)c1c(cc3)cccc1)N=N#N
Title of publication	Observation of novel oxygen•••oxygen interaction in supramolecular assembly of cobalt(III) Schiff base complexes: A combined experimental and computational study
Authors of publication	Das, Mithun; Ghosh, Biswa Nath; Bauza, Antonio; Rissanen, Kari; Frontera, Antonio; Chattopadhyay, Shouvik
Journal of publication	RSC Adv.
Year of publication	2015
a	10.2252 ± 0.0002 Å
b	10.2252 ± 0.0002 Å
c	50.0545 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5233.43 ± 0.18 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	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.	7221742.cif
153300	2015-08-08	cif/ Adding structures of 7221742, 7221743 via cif-deposit CGI script.	7221742.cif