Crystallography Open Database

Information card for entry 1519954

1519953 << 1519954 >> 1519955

Preview

Coordinates	1519954.cif

Structure parameters

Chemical name	1-Butylammonium DL-tartrate DL-tartaric acid monohydrate
Formula	C12 H25 N O13
Calculated formula	C12 H25 N O13
SMILES	C(=O)([C@H]([C@@H](C(=O)O)O)O)O.CCCC[NH3+].C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-].O.C(=O)([C@@H]([C@H](C(=O)O)O)O)O.CCCC[NH3+].C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].O
Title of publication	1-Butylammonium DL-tartrate DL-tartaric acid 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	581
a	4.865 ± 0.002 Å
b	9.416 ± 0.003 Å
c	19.127 ± 0.012 Å
α	98.13 ± 0.03°
β	95.13 ± 0.07°
γ	97.98 ± 0.03°
Cell volume	853.7 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1343
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1519954.cif
137338	2015-05-26	cif/ Adding structures of 1519954 via cif-deposit CGI script.	1519954.cif