Crystallography Open Database

Information card for entry 4328421

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Structure parameters

Formula	C62 H82 N4 Ni O6
Calculated formula	C62 H82 N4 Ni O6
Title of publication	Versatile Chemical Transformations of Benzoxazole Based Ligands on Complexation with 3d-Metal Ions
Authors of publication	Olga Iasco; Ghenadie Novitchi; Erwann Jeanneau; Jean Bernard Tommasino; Nans Roques; Dominique Luneau
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2588 - 2596
a	13.2714 ± 0.0009 Å
b	14.8637 ± 0.0006 Å
c	17.3337 ± 0.0009 Å
α	90°
β	104.71 ± 0.006°
γ	90°
Cell volume	3307.2 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1788
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for all reflections	0.1833
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1833
Goodness-of-fit parameter for all reflections included in the refinement	0.9654
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328421.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4328421.cif
77387	2013-03-26	cif/ Adding structures of 4328421 via cif-deposit CGI script.	4328421.cif