Crystallography Open Database

Information card for entry 7208001

7208000 << 7208001 >> 7208002

Preview

Coordinates	7208001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Na O6
Calculated formula	C21 H17 Na O6
SMILES	[Na+].O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C(O)c1ccccc1
Title of publication	Co-crystallisation of benzoic acid with sodium benzoate: the significance of stoichiometry
Authors of publication	Butterhof, Christian; Milius, Wolfgang; Breu, Josef
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	3945
a	5.8941 ± 0.0012 Å
b	14.565 ± 0.003 Å
c	22.299 ± 0.005 Å
α	90°
β	97.3 ± 0.03°
γ	90°
Cell volume	1898.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0791
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	0.803
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
180411 (current)	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 7/20/80.	7208001.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208001.cif
60417	2012-06-14	cif/ Adding structures of 7208001 via cif-deposit CGI script.	7208001.cif