Information card for entry 7209938

Structure parameters

• Common name: 4-phenylpyridinium saliyclate
• Chemical name: 4-phenylpyridinium saliyclate
• Formula: C18 H15 N O3
• Calculated formula: C18 H15 N O3
• SMILES: [O-]C(=O)c1ccccc1O.[nH+]1ccc(cc1)c1ccccc1
• Title of publication: Multi-component crystals of 4-phenylpyridine: challenging the boundaries between co-crystal and organic salt formation with insight into solid-state proton transfer
• Authors of publication: Seaton, Colin C.; Munshi, Tasnim; Williams, Sara E.; Scowen, Ian J.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 5250
• a: 22.4605 ± 0.0005 Å
• b: 7.1673 ± 0.0002 Å
• c: 20.0652 ± 0.0005 Å
• α: 90°
• β: 116.438 ± 0.001°
• γ: 90°
• Cell volume: 2892.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No