Crystallography Open Database

Information card for entry 7116040

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Structure parameters

Formula	C16 H20 N4 Ni2 O4
Calculated formula	C16 H20 N4 Ni2 O4
SMILES	c12cc3c(cc1=[NH][Ni]1(OC(=CC(=[O]1)C)C)N2)N[Ni]1([NH]=3)OC(=CC(=[O]1)C)C
Title of publication	Extendable nickel complex tapes that reach NIR absorptions
Authors of publication	Hassib Audi; Zhongrui Chen; Azzam Charaf-Eddin; Anthony D'Aleo; Gabriel Canard; Denis Jacquemin; Olivier Siri
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15140
a	11.0898 ± 0.0002 Å
b	12.8028 ± 0.0002 Å
c	14.4904 ± 0.0002 Å
α	90°
β	120.131 ± 0.001°
γ	90°
Cell volume	1779.36 ± 0.05 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116040.cif
180274	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116040.cif
128812	2014-12-17	cif/ Adding structures of 7116040 via cif-deposit CGI script.	7116040.cif