Crystallography Open Database

Information card for entry 3500091

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Structure parameters

Common name	'benzoic acid 3,5-dicarboxylate ethylenediammonium'
Formula	C11 H14 N2 O6
Calculated formula	C11 H14 N2 O6
SMILES	[O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O.[NH3+]CC[NH3+]
Title of publication	benzoic acid 3,5-dicarboxylate ethylenediammonium
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2020
a	16.9583 ± 0.0006 Å
b	6.7846 ± 0.0002 Å
c	20.6053 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2370.75 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500091.cif 3500091.hkl
246676	2020-01-11	cif/ hkl/ Adding structures of 3500091 via cif-deposit CGI script.	3500091.cif 3500091.hkl