Crystallography Open Database

Information card for entry 1519537

1519536 << 1519537 >> 1519538

Preview

Coordinates	1519537.cif
External links	PubChem

Structure parameters

Formula	C18 H28 Cl2 N18 Ni O16
Calculated formula	C18 H28 Cl2 N18 Ni O16
SMILES	[Ni]123([N](=C(c4ccc(C(N)=NO)n[n]14)N)O)([N](=C(c1ccc(C(N)=NO)n[n]21)N)O)[N](=C(c1ccc(C(N)=NO)n[n]31)N)O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O
Title of publication	C18H28Cl2N18NiO16
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	985
a	11.1391 ± 0.0006 Å
b	12.8788 ± 0.0006 Å
c	14.1662 ± 0.0006 Å
α	63.891 ± 0.003°
β	68.4 ± 0.003°
γ	74.367 ± 0.003°
Cell volume	1682.62 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519537.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519537.cif
136121	2015-05-12	cif/ Adding structures of 1519537 via cif-deposit CGI script.	1519537.cif