Crystallography Open Database

Information card for entry 1519832

1519831 << 1519832 >> 1519833

Preview

Coordinates	1519832.cif

Structure parameters

Formula	C58 H90 Cl4 N8 O4
Calculated formula	C58 H90 Cl4 N8 O4
SMILES	Clc1c([n-]c(c1Cl)C(=O)NCCNC(=O)c1[n-]c(c(Cl)c1Cl)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Ethyl-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxylic acid amide). tetrabutylammonium
Authors of publication	Navakhun, K.; Gale, Phil A.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	325
a	11.9582 ± 0.0002 Å
b	23.1506 ± 0.0003 Å
c	23.5489 ± 0.0004 Å
α	79.225 ± 0.001°
β	82.965 ± 0.001°
γ	75.447 ± 0.001°
Cell volume	6179.27 ± 0.17 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	0.1288
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.2074
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216710 (current)	2019-07-03	Fixing Z values and formulae	1519832.cif
176428	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.	1519832.cif
137134	2015-05-21	cif/ Adding structures of 1519832 via cif-deposit CGI script.	1519832.cif