Crystallography Open Database

Information card for entry 7209998

7209997 << 7209998 >> 7209999

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Structure parameters

Common name	Ammonium benzoate
Formula	C7 H9 N O2
Calculated formula	C7 H9 N O2
SMILES	O=C([O-])c1ccccc1.[NH4+]
Title of publication	Improved solid-state stability of salts by cocrystallization between conjugate acid–base pairs
Authors of publication	Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	29
Pages of publication	5756
a	6.875 ± 0.0011 Å
b	6.9872 ± 0.0011 Å
c	30.188 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1450.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0552
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7209998.cif
180430	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99.	7209998.cif
86897	2013-07-12	cif/ Adding structures of 7209997, 7209998, 7209999, 7210000 via cif-deposit CGI script.	7209998.cif