Crystallography Open Database

Information card for entry 7210000

7209999 << 7210000 >> 7210001

Preview

Coordinates	7210000.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sodium dihydrogen tris(benzoate)
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	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	5.8207 ± 0.0011 Å
b	14.46 ± 0.003 Å
c	22.09 ± 0.004 Å
α	90°
β	97.084 ± 0.003°
γ	90°
Cell volume	1845.1 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0634
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180431 (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 7/21/00.	7210000.cif
86897	2013-07-12	cif/ Adding structures of 7209997, 7209998, 7209999, 7210000 via cif-deposit CGI script.	7210000.cif