Crystallography Open Database

Information card for entry 7212489

Preview

Coordinates	7212489.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cyclohexylammonium benzoate
Formula	C13 H19 N O2
Calculated formula	C13 H19 N O2
SMILES	[O-]C(=O)c1ccccc1.[NH3+]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	6.4832 ± 0.0007 Å
b	21.423 ± 0.002 Å
c	45.021 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6252.9 ± 1.1 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	0.848
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.	7212489.cif
93052	2014-01-12	cif/ Adding structures of 7212486, 7212487, 7212488, 7212489, 7212490, 7212491, 7212492, 7212493, 7212494 via cif-deposit CGI script.	7212489.cif