Information card for entry 2019382

Structure parameters

• Common name: Benzamidinium 4-methoxybenzoate
• Chemical name: [Amino(phenyl)methylidene]azanium 4-methoxybenzoate
• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: [NH2+]=C(N)c1ccccc1.O=C([O-])c1ccc(OC)cc1
• Title of publication: Supramolecular association in proton-transfer adducts containing benzamidinium cations. III. Three molecular salts of 3-methoxy-, 4-methoxy- and 3,4,5-trimethoxybenzoates with benzamidine
• Authors of publication: Portalone, Gustavo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 225 - 229
• a: 9.4676 ± 0.0007 Å
• b: 6.8888 ± 0.0006 Å
• c: 21.7018 ± 0.0012 Å
• α: 90°
• β: 92.4498 ± 0.0007°
• γ: 90°
• Cell volume: 1414.11 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No