Crystallography Open Database

Information card for entry 1519906

1519905 << 1519906 >> 1519907

Preview

Coordinates	1519906.cif
External links	PubChem

Structure parameters

Chemical name	1,1,3,3-Tetramethylbutylammonium toluene-4-sulphonate
Formula	C15 H27 N O3 S
Calculated formula	C15 H27 N O3 S
SMILES	c1(ccc(cc1)S(=O)(=O)[O-])C.C(CC(C)(C)C)(C)(C)[NH3+]
Title of publication	1,1,3,3-Tetramethylbutylammonium toluene-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	571
a	6.1332 ± 0.0004 Å
b	10.2547 ± 0.0007 Å
c	13.7444 ± 0.0006 Å
α	98.274 ± 0.003°
β	93.85 ± 0.004°
γ	94.425 ± 0.003°
Cell volume	850.21 ± 0.09 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	0.0932
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
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.	1519906.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.	1519906.cif
137239	2015-05-22	cif/ Adding structures of 1519906 via cif-deposit CGI script.	1519906.cif