Information card for entry 2237809

Structure parameters

• Chemical name: Benzylammonium heptanoate
• Formula: C14 H23 N O2
• Calculated formula: C14 H23 N O2
• SMILES: [NH3+]Cc1ccccc1.[O-]C(=O)CCCCCC
• Title of publication: Benzylammonium heptanoate
• Authors of publication: Wood, Mary H.; Clarke, Stuart M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o755 - o756
• a: 5.7379 ± 0.0002 Å
• b: 7.7338 ± 0.0003 Å
• c: 17.167 ± 0.0007 Å
• α: 97.887 ± 0.002°
• β: 92.864 ± 0.002°
• γ: 107.34 ± 0.002°
• Cell volume: 716.97 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1412
• 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