Crystallography Open Database

Information card for entry 7215876

Preview

Coordinates	7215876.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sodium hydrogen D,L-tartrate monohydrate
Formula	C4 H7 Na O7
Calculated formula	C4 H7 Na O7
SMILES	[Na+].O=C(O)[C@H](O)[C@@H](O)C(=O)[O-].O.[Na+].O=C(O)[C@@H](O)[C@H](O)C(=O)[O-].O
Title of publication	Interplay between hydrogen bonding and metal coordination in alkali metal tartrates and hydrogen tartrates
Authors of publication	Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, M.
Journal of publication	CrystEngComm
Year of publication	2014
a	6.4939 ± 0.0017 Å
b	7.0655 ± 0.0011 Å
c	7.978 ± 0.002 Å
α	91.64 ± 0.016°
β	101.564 ± 0.009°
γ	110.577 ± 0.014°
Cell volume	333.78 ± 0.14 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	0.0751
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7215876.cif
113623	2014-05-13	cif/ Adding structures of 7215876, 7215877, 7215878, 7215879 via cif-deposit CGI script.	7215876.cif