Crystallography Open Database

Information card for entry 1519907

1519906 << 1519907 >> 1519908

Preview

Coordinates	1519907.cif

Structure parameters

Chemical name	1,1,3,3-Tetramethylbutylammonium aniline-2-sulphonate
Formula	C14 H26 N2 O3 S
Calculated formula	C14 H26 N2 O3 S
SMILES	c1(c(cccc1)S(=O)(=O)[O-])N.C(CC(C)(C)C)(C)(C)[NH3+]
Title of publication	1,1,3,3-Tetramethylbutylammonium aniline-2-sulphonate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	575
a	9.3 ± 0.002 Å
b	11.925 ± 0.003 Å
c	15.45 ± 0.004 Å
α	76.199 ± 0.019°
β	74.813 ± 0.013°
γ	89.758 ± 0.017°
Cell volume	1602.8 ± 0.7 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	0.3758
Residual factor for significantly intense reflections	0.2106
Weighted residual factors for significantly intense reflections	0.2966
Weighted residual factors for all reflections included in the refinement	0.3708
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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.	1519907.cif
137240	2015-05-22	cif/ Adding structures of 1519907 via cif-deposit CGI script.	1519907.cif