Crystallography Open Database

Information card for entry 1519973

1519972 << 1519973 >> 1519974

Preview

Coordinates	1519973.cif

Structure parameters

Chemical name	Methylammonium tartrate monohydrate
Formula	C5 H13 N O7
Calculated formula	C5 H13 N O7
SMILES	C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].C[NH3+].O
Title of publication	Methylammonium 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	577
a	5.2139 ± 0.0017 Å
b	11.14 ± 0.007 Å
c	7.489 ± 0.003 Å
α	90°
β	95.32 ± 0.03°
γ	90°
Cell volume	433.1 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1519973.cif
137357	2015-05-26	cif/ Adding structures of 1519973 via cif-deposit CGI script.	1519973.cif