Information card for entry 7208001

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 ų
• 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 Fobs: No