Crystallography Open Database

Information card for entry 1509141

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Structure parameters

Formula	C18 H30 N12 Ni O2
Calculated formula	C18 H30 N12 Ni O2
SMILES	[Ni]12([NH2]CCC[NH2]1)([NH2]CCC[NH2]2)(n1cnn2c(=O)cc(nc12)C)n1cnn2c(=O)cc(nc12)C
Title of publication	New Metal Complexes with 1,2,4-Triazolo[1,5-a]Pyrimidines and the Chelating Ligand 1,3-Propanediamine
Authors of publication	Caballero, Ana B.; Rodríquez-Diéguez, Antonio; Quirós, Miguel; Lezama, Luis; Salas, Juan M.
Journal of publication	Inorganica Chimica Acta
Year of publication	2011
Journal volume	378
Pages of publication	194 - 201
a	8.841 ± 0.005 Å
b	8.667 ± 0.005 Å
c	16.086 ± 0.005 Å
α	90°
β	110 ± 0.02°
γ	90°
Cell volume	1158.3 ± 1 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	0.0323
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1509141.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1509141.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1509141.cif
82097	2013-04-22	cif/ Updating files of 1509141 Original log message: Wrong last page number	1509141.cif
81905	2013-04-19	cif/ Adding structures of 1509141 via cif-deposit CGI script.	1509141.cif