Crystallography Open Database

Information card for entry 4331641

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Structure parameters

Formula	C18 H16 N2 O4
Calculated formula	C18 H16 N2 O4
SMILES	O=C(c1nc(cc(c1)c1cc(nc(c1)C(=O)C)C(=O)C)C(=O)C)C
Title of publication	Dinuclear Seven-Coordinate Mn(II) Complexes: Effect of Manganese(II)-Hydroxo Species on Water Exchange and Superoxide Dismutase Activity
Authors of publication	Dominik Lieb; Felix C. Friedel; Mirza Yawer; Achim Zahl; Marat M. Khusniyarov; Frank W. Heinemann; Ivana Ivanović-Burmazović
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	222 - 236
a	3.8912 ± 0.0004 Å
b	12.3171 ± 0.0013 Å
c	32.947 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1579.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0652
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4331641.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4331641.cif
97768	2014-01-29	cif/ Adding structures of 4331641 via cif-deposit CGI script.	4331641.cif