Information card for entry 2242469

Structure parameters

• Common name: (RS)-alpha-methylbenzylammonium isonicotinate
• Chemical name: (<i>RS</i>)-1-Phenylethan-1-aminium pyridine-4-carboxylate
• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: c1(ccccc1)C(C)[NH3+].c1cnccc1C(=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: 9.4094 ± 0.0005 Å
• b: 9.4697 ± 0.0005 Å
• c: 15.1613 ± 0.0009 Å
• α: 90°
• β: 102.247 ± 0.003°
• γ: 90°
• Cell volume: 1320.19 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes