Crystallography Open Database

Information card for entry 1519986

1519985 << 1519986 >> 1519987

Preview

Coordinates	1519986.cif
External links	PubChem

Structure parameters

Chemical name	Tetramethylbutylammonium aniline-4-sulphonate
Formula	C14 H26 N2 O3 S
Calculated formula	C14 H26 N2 O3 S
Title of publication	Tetramethylbutylammonium aniline-4-sulphonate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	572
a	11.6414 ± 0.0017 Å
b	6.2915 ± 0.0008 Å
c	22.249 ± 0.003 Å
α	90°
β	96.148 ± 0.007°
γ	90°
Cell volume	1620.2 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2587
Residual factor for significantly intense reflections	0.1006
Weighted residual factors for significantly intense reflections	0.1908
Weighted residual factors for all reflections included in the refinement	0.2561
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519986.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.	1519986.cif
137370	2015-05-26	cif/ Adding structures of 1519986 via cif-deposit CGI script.	1519986.cif