Crystallography Open Database

Information card for entry 7706287

Preview

Coordinates	7706287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Cl Cu N3 O S
Calculated formula	C13 H16 Cl Cu N3 O S
SMILES	[Cu]12(Oc3c(C=[N]2CC[NH]1CCC)cc(Cl)cc3)N=C=S
Title of publication	Structure and synthesis of copper-based Schiff base and reduced Schiff base complexes: a combined experimental and theoretical investigation of biomimetic catalytic activity.
Authors of publication	Mandal, Arnab; Sarkar, Abani; Adhikary, Amit; Samanta, Debabrata; Das, Debasis
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	43
Pages of publication	15461 - 15472
a	5.9302 ± 0.0001 Å
b	20.8486 ± 0.0004 Å
c	12.2568 ± 0.0003 Å
α	90°
β	93.582 ± 0.002°
γ	90°
Cell volume	1512.43 ± 0.05 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
260521 (current)	2021-01-05	cif/ Adding structures of 7706287, 7706288, 7706289 via cif-deposit CGI script.	7706287.cif