Crystallography Open Database

Information card for entry 1519969

1519968 << 1519969 >> 1519970

Preview

Coordinates	1519969.cif

Structure parameters

Chemical name	Pyrrolidinium tri-aniline-2-sulphonate
Formula	C22 H30 N4 O9 S3
Calculated formula	C22 H30 N4 O9 S3
SMILES	c1(c(cccc1)N)S(=O)(=O)[O-].C1CCC[NH2+]1.c1(c(cccc1)[NH3+])S(=O)(=O)[O-].c1(c(cccc1)[NH3+])S(=O)(=O)[O-]
Title of publication	Pyrrolidinium aniline-2-sulphonate di(aniline-2-sulphonic acid)
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	561
a	10.0617 ± 0.0006 Å
b	10.7224 ± 0.0006 Å
c	12.7612 ± 0.0008 Å
α	90.665 ± 0.003°
β	105.835 ± 0.003°
γ	99.831 ± 0.003°
Cell volume	1302.59 ± 0.14 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	0.1441
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1711
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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.	1519969.cif
137353	2015-05-26	cif/ Adding structures of 1519969 via cif-deposit CGI script.	1519969.cif