Crystallography Open Database

Information card for entry 1519765

1519764 << 1519765 >> 1519766

Preview

Coordinates	1519765.cif

Structure parameters

Formula	C56 H48 N8 Ni O4 P2 S4
Calculated formula	C56 H48 N8 Ni O4 P2 S4
SMILES	[Ni]12(SP(=S)(OC)c3ccc(OC)cc3)(SP(=S)(OC)c3ccc(OC)cc3)([n]3nc(c(nc3c3[n]2cccc3)c2ccccc2)c2ccccc2)[n]2ccccc2c2[n]1nc(c(n2)c1ccccc1)c1ccccc1
Title of publication	C56H48N8Ni1O4P2S4
Authors of publication	Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2006
Pages of publication	243
a	9.2767 ± 0.0011 Å
b	10.467 ± 0.002 Å
c	15.0969 ± 0.0013 Å
α	79.283 ± 0.013°
β	84.701 ± 0.008°
γ	65.476 ± 0.016°
Cell volume	1310.2 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176428 (current)	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.	1519765.cif
137026	2015-05-20	cif/ Adding structures of 1519765 via cif-deposit CGI script.	1519765.cif