Crystallography Open Database

Information card for entry 1519499

1519498 << 1519499 >> 1519500

Preview

Coordinates	1519499.cif

Structure parameters

Formula	C30 H19 N7 O10
Calculated formula	C30 H19 N7 O10
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
Title of publication	3,4-Diphenyl-1H-pyrrole-2,5-dicarboxylic acid bis-[(3,5-dinitro-phenyl)-amide]
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	20
a	20.3034 ± 0.0011 Å
b	10.1636 ± 0.0005 Å
c	13.457 ± 0.0006 Å
α	90°
β	104.057 ± 0.002°
γ	90°
Cell volume	2693.8 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.1256
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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.	1519499.cif
136076	2015-05-12	cif/ Adding structures of 1519499 via cif-deposit CGI script.	1519499.cif