Information card for entry 7212493

Structure parameters

• Common name: benzylammonium proprionate hydrate
• Formula: C10 H17 N O3
• Calculated formula: C10 H17 N O3
• SMILES: [O-]C(=O)CC.[NH3+]Cc1ccccc1.O
• 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: 12.0457 ± 0.0003 Å
• b: 5.8896 ± 0.0001 Å
• c: 15.869 ± 0.0004 Å
• α: 90°
• β: 102.077 ± 0.001°
• γ: 90°
• Cell volume: 1100.9 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No