Crystallography Open Database

Information card for entry 1520375

1520374 << 1520375 >> 1520376

Preview

Coordinates	1520375.cif

Structure parameters

Formula	C36 H30 I N P2
Calculated formula	C36 H30 I N P2
SMILES	[I-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	C36H30INP2
Authors of publication	Beckett, Michael A.; Timmis, James; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	704
a	29.6827 ± 0.0006 Å
b	10.1604 ± 0.0002 Å
c	20.2114 ± 0.0004 Å
α	90°
β	91.337 ± 0.001°
γ	90°
Cell volume	6093.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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.	1520375.cif
138378	2015-06-05	cif/ Adding structures of 1520375 via cif-deposit CGI script.	1520375.cif