Crystallography Open Database

Information card for entry 7212486

Preview

Coordinates	7212486.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ammonium benzoate
Formula	C7 H9 N O2
Calculated formula	C7 H9 N O2
SMILES	[NH4+].O=C([O-])c1ccccc1
Title of publication	Packing motifs in organic ammonium carboxylate salts: extension of the ring-stacking and ring-laddering concepts
Authors of publication	Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	2398
a	6.9446 ± 0.0019 Å
b	7.0471 ± 0.0019 Å
c	30.246 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1480.2 ± 0.7 Å³
Cell temperature	99 ± 2 K
Ambient diffraction temperature	99 ± 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	0.0518
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
180455 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/24.	7212486.cif
93052	2014-01-12	cif/ Adding structures of 7212486, 7212487, 7212488, 7212489, 7212490, 7212491, 7212492, 7212493, 7212494 via cif-deposit CGI script.	7212486.cif