Information card for entry 2230938

Structure parameters

• Chemical name: Propane-1,2-diaminium bis(4-methoxybenzoate)
• Formula: C19 H26 N2 O6
• Calculated formula: C19 H26 N2 O6
• SMILES: [O-]C(=O)c1ccc(OC)cc1.[O-]C(=O)c1ccc(OC)cc1.[NH3+]C(C[NH3+])C
• Title of publication: Propane-1,2-diaminium bis(4-methoxybenzoate)
• Authors of publication: Ru, Zong-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1817
• a: 13.847 ± 0.003 Å
• b: 11.296 ± 0.002 Å
• c: 12.893 ± 0.003 Å
• α: 90°
• β: 92.38 ± 0.03°
• γ: 90°
• Cell volume: 2014.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1604
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes