Information card for entry 7209937

Structure parameters

• Common name: 4-phenylpyridinium gallate
• Chemical name: 4-phenylpyridinium gallate
• Formula: C18 H15 N O5
• Calculated formula: C18 H15 N O5
• SMILES: O=C([O-])c1cc(O)c(O)c(O)c1.[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: 7.0267 ± 0.0005 Å
• b: 19.4733 ± 0.0015 Å
• c: 10.9698 ± 0.0008 Å
• α: 90°
• β: 102.362 ± 0.003°
• γ: 90°
• Cell volume: 1466.23 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No