Crystallography Open Database

Information card for entry 7225594

Preview

Coordinates	7225594.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sodium benzoate form II
Chemical name	sodium benzoate form II
Formula	C7 H5 Na O2
Calculated formula	C7 H5 Na O2
SMILES	C(=O)(c1ccccc1)[O-].[Na+]
Title of publication	Microphase separation upon crystallization of small amphiphilic molecules: ‘low’ temperature form II of sodium benzoate (E 211)
Authors of publication	Martin, T. W.; Gorelik, T. E.; Greim, D.; Butterhof, C.; Kolb, U.; Senker, J.; Breu, J.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	31
Pages of publication	5811
a	15.3055 ± 0.0002 Å
b	6.43674 ± 0.00009 Å
c	19.516 ± 0.0003 Å
α	87.279 ± 0.0011°
β	95.5964 ± 0.0017°
γ	98.7257 ± 0.0018°
Cell volume	1890.31 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor R(I) for significantly intense reflections	0.0058
Goodness-of-fit parameter for all reflections	2.831
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54175 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287753 (current)	2023-11-23	Fixing Z values and formulae	7225594.cif
185250	2016-08-07	cif/ Updating files of 7225594 Original log message: Adding full bibliography for 7225594.cif.	7225594.cif
183854	2016-06-23	cif/ Adding structures of 7225594 via cif-deposit CGI script.	7225594.cif