Crystallography Open Database

Information card for entry 1519950

1519949 << 1519950 >> 1519951

Preview

Coordinates	1519950.cif

Structure parameters

Chemical name	fumaric acid & 1-methylpiperazine
Formula	C22 H36 N4 O12
Calculated formula	C22 H36 N4 O12
SMILES	O=C([O-])/C=C/C(=O)[O-].O=C(O)/C=C/C(=O)O.O=C([O-])/C=C/C(=O)[O-].[NH+]1(CC[NH2+]CC1)C.[NH+]1(CC[NH2+]CC1)C
Title of publication	1-Methylpiperazinium fumarate hemifumaric acid
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	554
a	6.7452 ± 0.0003 Å
b	8.7155 ± 0.0005 Å
c	11.3058 ± 0.0006 Å
α	101.834 ± 0.003°
β	91.509 ± 0.003°
γ	92.367 ± 0.003°
Cell volume	649.55 ± 0.06 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	0.1131
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	1519950.cif
137334	2015-05-26	cif/ Adding structures of 1519950 via cif-deposit CGI script.	1519950.cif