Crystallography Open Database

Information card for entry 1519786

1519785 << 1519786 >> 1519787

Preview

Coordinates	1519786.cif

Structure parameters

Formula	C40 H28 I2 N8 Ni
Calculated formula	C40 H28 I2 N8 Ni
SMILES	I[Ni]12(I)([n]3nc(c(nc3c3[n]1cccc3)c1ccccc1)c1ccccc1)[n]1nc(c(nc1c1[n]2cccc1)c1ccccc1)c1ccccc1
Title of publication	C40H28I2N8Ni1
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	242
a	25.0178 ± 0.001 Å
b	8.8338 ± 0.0002 Å
c	16.5583 ± 0.0006 Å
α	90°
β	97.264 ± 0.002°
γ	90°
Cell volume	3630.1 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1519786.cif
137054	2015-05-20	cif/ Adding structures of 1519786 via cif-deposit CGI script.	1519786.cif