Crystallography Open Database

Information card for entry 1520194

1520193 << 1520194 >> 1520195

Preview

Coordinates	1520194.cif
External links	PubChem

Structure parameters

Chemical name	Fumaric Acid and 2-Aminoethanol
Formula	C6 H11 N O5
Calculated formula	C6 H11 N O5
SMILES	C(=O)(/C=C/C(=O)O)[O-].C(C[NH3+])O
Title of publication	Tetra-ethanol-2-ammonium trifumarate fumaric acid
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	494
a	8.1621 ± 0.0006 Å
b	9.3259 ± 0.0005 Å
c	21.3026 ± 0.0012 Å
α	86.922 ± 0.004°
β	88.863 ± 0.003°
γ	87.35 ± 0.004°
Cell volume	1617.22 ± 0.17 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	0.2172
Residual factor for significantly intense reflections	0.1472
Weighted residual factors for significantly intense reflections	0.2733
Weighted residual factors for all reflections included in the refinement	0.341
Goodness-of-fit parameter for all reflections included in the refinement	1.191
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520194.cif
176428	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.	1520194.cif
137653	2015-06-02	cif/ Adding structures of 1520194 via cif-deposit CGI script.	1520194.cif