Information card for entry 7210000

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 ų
• 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 Fobs: No