Information card for entry 2242472

Structure parameters

• Common name: (RS)-alpha-methylbenzylammonium 4-iodobenzoate
• Chemical name: (<i>RS</i>)-1-Phenylethan-1-aminium 4-iodobenzoate
• Formula: C15 H16 I N O2
• Calculated formula: C15 H16 I N O2
• SMILES: c1(ccccc1)C(C)[NH3+].c1(ccc(cc1)I)C(=O)[O-]
• Title of publication: An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts
• Authors of publication: Blignaut, Jacques; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 580 - 586
• a: 9.7224 ± 0.0005 Å
• b: 6.0571 ± 0.0003 Å
• c: 24.8767 ± 0.0012 Å
• α: 90°
• β: 99.527 ± 0.002°
• γ: 90°
• Cell volume: 1444.77 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes