Information card for entry 2019383

Structure parameters

• Common name: Benzamidinium 3,4,5-trimethoxybenzoate monohydrate
• Chemical name: [Amino(phenyl)methylidene]azanium 3,4,5-trimethoxybenzoate monohydrate
• Formula: C17 H22 N2 O6
• Calculated formula: C17 H22 N2 O6
• SMILES: [NH2+]=C(N)c1ccccc1.O=C([O-])c1cc(OC)c(OC)c(OC)c1.O
• 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: 22.8771 ± 0.0015 Å
• b: 7.8631 ± 0.0003 Å
• c: 23.1789 ± 0.0013 Å
• α: 90°
• β: 117.515 ± 0.008°
• γ: 90°
• Cell volume: 3697.9 ± 0.4 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: 0.0911
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes