Crystallography Open Database

Information card for entry 1519953

1519952 << 1519953 >> 1519954

Preview

Coordinates	1519953.cif

Structure parameters

Chemical name	1-Methylpiperazinium oxalate dihydrate
Formula	C7 H18 N2 O6
Calculated formula	C7 H18 N2 O6
SMILES	C(=O)(C(=O)[O-])[O-].C1C[NH2+]CC[NH+]1C.O.O
Title of publication	1-Methylpiperazine oxalate dihydrate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	566
a	8.2165 ± 0.0004 Å
b	7.0534 ± 0.0005 Å
c	10.0677 ± 0.0007 Å
α	90°
β	104.266 ± 0.004°
γ	90°
Cell volume	565.47 ± 0.06 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	0.0462
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1519953.cif
137337	2015-05-26	cif/ Adding structures of 1519953 via cif-deposit CGI script.	1519953.cif