Information card for entry 2016858

Structure parameters

• Chemical name: 3-phenylpropylammonium 3-iodobenzoate
• Formula: C16 H18 I N O2
• Calculated formula: C16 H18 I N O2
• SMILES: c1(cc(ccc1)I)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: 6.9616 ± 0.0002 Å
• b: 12.8517 ± 0.0003 Å
• c: 17.7512 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1588.17 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes