Crystallography Open Database

Information card for entry 7706288

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Structure parameters

Formula	C12 H18 Cl Cu N5 O
Calculated formula	C12 H18 Cl Cu N5 O
SMILES	[Cu]12([NH](Cc3cc(Cl)ccc3O2)CC[NH]1CCC)N=N#N
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	20.7663 ± 0.0017 Å
b	9.44 ± 0.0007 Å
c	7.581 ± 0.0007 Å
α	90°
β	98.352 ± 0.006°
γ	90°
Cell volume	1470.4 ± 0.2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
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	0.1433
Residual factor for significantly intense reflections	0.0978
Weighted residual factors for significantly intense reflections	0.2835
Weighted residual factors for all reflections included in the refinement	0.3251
Goodness-of-fit parameter for all reflections included in the refinement	1.0915
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7706288.cif
260521	2021-01-05	cif/ Adding structures of 7706287, 7706288, 7706289 via cif-deposit CGI script.	7706288.cif