Information card for entry 7225594

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 ų
• 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 Fobs: No