Crystallography Open Database

Information card for entry 1520166

1520165 << 1520166 >> 1520167

Preview

Coordinates	1520166.cif
External links	PubChem

Structure parameters

Chemical name	fumaric acid & 1,2-diaminoethane
Formula	C6 H12 N2 O4
Calculated formula	C6 H12 N2 O4
SMILES	C(=O)(/C=C/C(=O)[O-])[O-].C([NH3+])C[NH3+]
Title of publication	Ethanediammonium fumarate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	507
a	5.0677 ± 0.0003 Å
b	5.5917 ± 0.0004 Å
c	7.2473 ± 0.0004 Å
α	91.984 ± 0.003°
β	103.96 ± 0.004°
γ	99.504 ± 0.003°
Cell volume	195.97 ± 0.02 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	0.0403
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1520166.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.	1520166.cif
137612	2015-06-01	cif/ Adding structures of 1520166 via cif-deposit CGI script.	1520166.cif