Crystallography Open Database

Information card for entry 1519956

1519955 << 1519956 >> 1519957

Preview

Coordinates	1519956.cif

Structure parameters

Chemical name	1-Methylpiperazinium di(L-tartrate) dihydrate
Formula	C13 H28 N2 O14
Calculated formula	C13 H28 N2 O14
SMILES	C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-].C1C[NH2+]CC[NH+]1C.C(=O)([C@H]([C@@H](C(=O)[O-])O)O)O.O.O
Title of publication	1-Methylpiperazinium di(L-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	583
a	7.4774 ± 0.0006 Å
b	7.7071 ± 0.0007 Å
c	16.2943 ± 0.0016 Å
α	88.321 ± 0.008°
β	86.355 ± 0.006°
γ	89.778 ± 0.006°
Cell volume	936.72 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1519956.cif
137340	2015-05-26	cif/ Adding structures of 1519956 via cif-deposit CGI script.	1519956.cif