Crystallography Open Database

Information card for entry 4336429

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Structure parameters

Formula	C18 H32 N8 Ni2 O2
Calculated formula	C18 H32 N8 Ni2 O2
SMILES	C1(N(C=CN1C(C)C)C(C)C)=[N]1[Ni]2(N=O)[N](=C3N(C=CN3C(C)C)C(C)C)[Ni]12N=O
Title of publication	Insertion of Zerovalent Nickel into the N-N Bond of N-Heterocyclic-Carbene-Activated N2O
Authors of publication	Alexander G. Tskhovrebov; Euro Solari; Rosario Scopelliti; Kay Severin
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11688 - 11690
a	10.137 ± 0.003 Å
b	9.393 ± 0.0016 Å
c	13.106 ± 0.003 Å
α	90°
β	103.63 ± 0.02°
γ	90°
Cell volume	1212.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1011
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2002
Weighted residual factors for all reflections included in the refinement	0.2159
Goodness-of-fit parameter for all reflections included in the refinement	1.233
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.	4336429.cif
179467	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/64.	4336429.cif
102421	2014-02-20	cif/ Adding structures of 4336429 via cif-deposit CGI script.	4336429.cif