Crystallography Open Database

Information card for entry 1519522

1519521 << 1519522 >> 1519523

Preview

Coordinates	1519522.cif

Structure parameters

Formula	C34 H48 Cl2 N4 O2
Calculated formula	C34 H48 Cl2 N4 O2
SMILES	c1ccccc1NC(=O)c1c(c(c(C(=O)Nc2ccccc2)[n-]1)Cl)Cl.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	Tetrabutylammonium N,N'-diphenyl-3,4-dichloropyrrolate-2,5-dicarboxamide
Authors of publication	Shi, A. J.; Hursthouse, Michael B.; Light, Mark E.; Carniolo, S.; Gale, Phil A.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	53
a	13.2385 ± 0.0004 Å
b	16.9228 ± 0.0005 Å
c	15.0678 ± 0.0004 Å
α	90°
β	99.944 ± 0.002°
γ	90°
Cell volume	3324.96 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
188564 (current)	2016-11-18	Fixing a few Z values and formulae	1519522.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.	1519522.cif
136101	2015-05-12	cif/ Adding structures of 1519522 via cif-deposit CGI script.	1519522.cif