Crystallography Open Database

Information card for entry 1519972

1519971 << 1519972 >> 1519973

Preview

Coordinates	1519972.cif

Structure parameters

Chemical name	Tetrabutylammonium di(DL-tartrate) dihydrate
Formula	C24 H51 N O14
Calculated formula	C24 H51 N O14
SMILES	O[C@@H](C(=O)O)[C@@H](O)C(=O)[O-].O.O[C@H](C(=O)O)[C@H](O)C(=O)O.O.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Tetrabutylammonium di(DL-tartrate) dihydrate
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	576
a	9.3454 ± 0.0019 Å
b	9.3736 ± 0.0019 Å
c	17.624 ± 0.004 Å
α	78.41 ± 0.03°
β	78.45 ± 0.03°
γ	89.86 ± 0.03°
Cell volume	1480.6 ± 0.6 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	0.2391
Residual factor for significantly intense reflections	0.1106
Weighted residual factors for significantly intense reflections	0.2479
Weighted residual factors for all reflections included in the refinement	0.2993
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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.	1519972.cif
137356	2015-05-26	cif/ Adding structures of 1519972 via cif-deposit CGI script.	1519972.cif