Crystallography Open Database

Information card for entry 1519500

1519499 << 1519500 >> 1519501

Preview

Coordinates	1519500.cif

Structure parameters

Formula	C34 H31 N7 O12 S2
Calculated formula	C34 H31 N7 O12 S2
SMILES	c1c(cc(cc1NC(=O)c1c(c(c(C(=O)Nc2cc(cc(c2)N(=O)=O)N(=O)=O)[nH]1)c1ccccc1)c1ccccc1)N(=O)=O)N(=O)=O.CS(C)=O.CS(C)=O
Title of publication	3,4-Diphenyl-1H-pyrrole-2,5-dicarboxylic acid bis-[(3,5-dinitro-phenyl)-amide] dimethylsulfoxide solvate
Authors of publication	Camiolo, S.; Gale, Phil A.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	21
a	8.608 ± 0.005 Å
b	15.212 ± 0.005 Å
c	15.257 ± 0.005 Å
α	67.786 ± 0.005°
β	84.475 ± 0.005°
γ	73.886 ± 0.005°
Cell volume	1776.8 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1424
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation wavelength	0.71069 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.	1519500.cif
136077	2015-05-12	cif/ Adding structures of 1519500 via cif-deposit CGI script.	1519500.cif