Crystallography Open Database

Information card for entry 1519524

1519523 << 1519524 >> 1519525

Preview

Coordinates	1519524.cif
External links	PubChem

Structure parameters

Formula	C24 H28 F6 N5 Ni2 O3 P S2
Calculated formula	C24 H28 F6 N5 Ni2 O3 P S2
SMILES	C1c2c3c(cc(c2)C)C=[N]2CCC[N]4=Cc5c6c(cc(c5)C)C=[N](O)[Ni]5([N]=1=O)[S]3[Ni]24[S]65.[P](F)(F)(F)(F)(F)[F-].C(=O)N(C)C
Title of publication	C24H28F6N5Ni2O3PS2
Authors of publication	Smith, Paul D.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	904
a	8.2994 ± 0.0002 Å
b	11.9644 ± 0.0003 Å
c	15.7923 ± 0.0003 Å
α	103.627 ± 0.001°
β	99.058 ± 0.002°
γ	105.028 ± 0.001°
Cell volume	1431.42 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1519524.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.	1519524.cif
136103	2015-05-12	cif/ Adding structures of 1519524 via cif-deposit CGI script.	1519524.cif