Crystallography Open Database

Information card for entry 1519965

1519964 << 1519965 >> 1519966

Preview

Coordinates	1519965.cif
External links	PubChem

Structure parameters

Chemical name	Di(1-butylammonium) DL-tartrate
Formula	C12 H28 N2 O6
Calculated formula	C12 H28 N2 O6
SMILES	C(=O)([C@H]([C@@H](C(=O)[O-])O)O)[O-].CCCC[NH3+].CCCC[NH3+].C(=O)([C@@H]([C@H](C(=O)[O-])O)O)[O-].CCCC[NH3+].CCCC[NH3+]
Title of publication	Di(1-butylammonium) DL-tartrate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	580
a	13.3732 ± 0.0016 Å
b	8.5025 ± 0.0009 Å
c	27.693 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3148.9 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2187
Residual factor for significantly intense reflections	0.1244
Weighted residual factors for significantly intense reflections	0.1932
Weighted residual factors for all reflections included in the refinement	0.2353
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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.	1519965.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.	1519965.cif
137349	2015-05-26	cif/ Adding structures of 1519965 via cif-deposit CGI script.	1519965.cif