Crystallography Open Database

Information card for entry 1520232

1520231 << 1520232 >> 1520233

Preview

Coordinates	1520232.cif

Structure parameters

Chemical name	DL-Tartaric acid & 4-Methylimidazole hydrate
Formula	C8 H14 N2 O7
Calculated formula	C8 H14 N2 O7
SMILES	C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].c1(c[nH]c[nH+]1)C.O.C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-].c1(c[nH]c[nH+]1)C.O
Title of publication	4-Methylimidazolium 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	105
a	7.376 ± 0.0015 Å
b	7.624 ± 0.003 Å
c	10.211 ± 0.003 Å
α	88.86 ± 0.03°
β	71.015 ± 0.015°
γ	82.34 ± 0.02°
Cell volume	538 ± 0.3 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	0.1397
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1520232.cif
137851	2015-06-04	cif/ Adding structures of 1520232 via cif-deposit CGI script.	1520232.cif