Crystallography Open Database

Information card for entry 1519777

1519776 << 1519777 >> 1519778

Preview

Coordinates	1519777.cif

Structure parameters

Formula	C28 H33 N3 Ni O5 P2 S4
Calculated formula	C28 H33 N3 Ni O5 P2 S4
Title of publication	C28H33N3Ni1O5P2S4
Authors of publication	Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Hursthouse, Michael B.; Huth, Susanne L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2006
Pages of publication	229
a	8.8804 ± 0.0002 Å
b	14.1275 ± 0.0004 Å
c	14.1255 ± 0.0003 Å
α	91.749 ± 0.002°
β	107.376 ± 0.002°
γ	107.382 ± 0.001°
Cell volume	1600.04 ± 0.07 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	0.0756
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1519777.cif
137045	2015-05-20	cif/ Adding structures of 1519777 via cif-deposit CGI script.	1519777.cif