Crystallography Open Database

Information card for entry 7242613

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Structure parameters

Formula	C70 H88 N4 Ni O4
Calculated formula	C70 H88 N4 Ni O4
SMILES	[Ni]1234(Oc5c(cc(cc5N1c1ccccc1c1[n]2c2cc(cc(c2o1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N3c1ccccc1c1[n]4c2cc(cc(c2o1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Biradical o-iminobenzosemiquinonato(1−) complexes of nickel(ii): catalytic activity in three-component coupling of aldehydes, amines and alkynes
Authors of publication	Nasibipour, Mina; Safaei, Elham; Moaddeli, Ali; Masoumpour, Marziyeh Sadat; Wojtczak, Andrzej
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	21
Pages of publication	12845 - 12859
a	18.1423 ± 0.0006 Å
b	17.5195 ± 0.0005 Å
c	23.9371 ± 0.0009 Å
α	90°
β	106.001 ± 0.003°
γ	90°
Cell volume	7313.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1017
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242613.cif
263936	2021-04-07	cif/ Adding structures of 7242613 via cif-deposit CGI script.	7242613.cif