Information card for entry 7211114

Structure parameters

• Chemical name: Sodium benzoate.2benzoic acid
• Formula: C21 H17 Na O6
• Calculated formula: C21 H17 Na O6
• SMILES: [Na+].O=C([O-])c1ccccc1.OC(=O)c1ccccc1.OC(=O)c1ccccc1
• Title of publication: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
• Authors of publication: Rees, Gregory J.; Day, Stephen P.; Lari, Alberth; Howes, Andrew P.; Iuga, Dinu; Pitak, Mateusz B.; Coles, Simon J.; Threlfall, Terry L.; Light, Mark E.; Smith, Mark E.; Quigley, David; Wallis, John D.; Hanna, John V.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 43
• Pages of publication: 8823
• a: 5.8077 ± 0.0001 Å
• b: 14.4331 ± 0.0004 Å
• c: 22.0139 ± 0.0006 Å
• α: 90°
• β: 97.047 ± 0.002°
• γ: 90°
• Cell volume: 1831.33 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No