Crystallography Open Database

Information card for entry 1519510

1519509 << 1519510 >> 1519511

Preview

Coordinates	1519510.cif

Structure parameters

Formula	C62 H90 F N9 O10
Calculated formula	C62 H90 F N9 O10
SMILES	[F-].O=N(=O)c1cc(NC(=O)c2[n-]c(c(c2c2ccccc2)c2ccccc2)C(=O)Nc2cc(N(=O)=O)cc(N(=O)=O)c2)cc(N(=O)=O)c1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	bis(Tetra-n-butylammonium)N,N'-bis(3,5-dinitrophenyl)-3,4-diphenyl-1H- pyrrolate-2,5-dicarboxamide chloride
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	22
a	13.408 ± 0.005 Å
b	15.847 ± 0.005 Å
c	17.023 ± 0.005 Å
α	73.042 ± 0.005°
β	74.733 ± 0.005°
γ	68.046 ± 0.005°
Cell volume	3159.9 ± 1.8 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	0.4882
Residual factor for significantly intense reflections	0.1467
Weighted residual factors for significantly intense reflections	0.27
Weighted residual factors for all reflections included in the refinement	0.4036
Goodness-of-fit parameter for all reflections included in the refinement	0.812
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.	1519510.cif
136089	2015-05-12	cif/ Adding structures of 1519510 via cif-deposit CGI script.	1519510.cif