Information card for entry 7212490

Structure parameters

• Common name: anilinium benoate benzoic acid
• Formula: C20 H19 N O4
• Calculated formula: C20 H19 N O4
• SMILES: O=C([O-])c1ccccc1.OC(=O)c1ccccc1.[NH3+]c1ccccc1
• Title of publication: Packing motifs in organic ammonium carboxylate salts: extension of the ring-stacking and ring-laddering concepts
• Authors of publication: Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2398
• a: 6.5265 ± 0.0004 Å
• b: 18.416 ± 0.0011 Å
• c: 14.9966 ± 0.0009 Å
• α: 90°
• β: 93.518 ± 0.001°
• γ: 90°
• Cell volume: 1799.08 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.3052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.715
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No