Crystallography Open Database

Information card for entry 7211114

Preview

Coordinates	7211114.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Sodium benzoate.2benzoic acid
Formula	C21 H17 Na O6
Calculated formula	C21 H17 Na O6
SMILES	[Na+].O=C([O-])c1ccccc1.OC(=O)c1ccccc1.OC(=O)c1ccccc1
Title of publication	A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
Authors of publication	Rees, Gregory J.; Day, Stephen P.; Lari, Alberth; Howes, Andrew P.; Iuga, Dinu; Pitak, Mateusz B.; Coles, Simon J.; Threlfall, Terry L.; Light, Mark E.; Smith, Mark E.; Quigley, David; Wallis, John D.; Hanna, John V.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	43
Pages of publication	8823
a	5.8077 ± 0.0001 Å
b	14.4331 ± 0.0004 Å
c	22.0139 ± 0.0006 Å
α	90°
β	97.047 ± 0.002°
γ	90°
Cell volume	1831.33 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
180442 (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 7/21/11.	7211114.cif
90209	2013-11-17	cif/ Adding structures of 7211113, 7211114, 7211115, 7211116, 7211117, 7211118, 7211119 via cif-deposit CGI script.	7211114.cif