Crystallography Open Database

Information card for entry 1519955

1519954 << 1519955 >> 1519956

Preview

Coordinates	1519955.cif

Structure parameters

Chemical name	1-Butylammonium DL-tartrate hydrate
Formula	C8 H19 N O7
Calculated formula	C8 H19 N O7
SMILES	C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].CCCC[NH3+].O.C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-].CCCC[NH3+].O
Title of publication	1-Butylammonium DL-tartrate monohydrate
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	582
a	7.388 ± 0.003 Å
b	14.227 ± 0.005 Å
c	21.744 ± 0.008 Å
α	90°
β	93.87 ± 0.03°
γ	90°
Cell volume	2280.3 ± 1.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1519955.cif
137339	2015-05-26	cif/ Adding structures of 1519955 via cif-deposit CGI script.	1519955.cif