Information card for entry 2016857

Structure parameters

• Chemical name: 3-phenylpropylammonium benzoate
• Formula: C16 H19 N O2
• Calculated formula: C16 H19 N O2
• SMILES: c1(ccccc1)C(=O)[O-].c1(ccccc1)CCC[NH3+]
• Title of publication: The hydrogen-bonding patterns of 3-phenylpropylammonium benzoate and 3-phenylpropylammonium 3-iodobenzoate: generation of chiral crystals from achiral molecules
• Authors of publication: Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o626 - o629
• a: 16.2963 ± 0.0002 Å
• b: 23.3235 ± 0.0005 Å
• c: 7.4094 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2816.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes