Information card for entry 7209936

Structure parameters

• Common name: 4-phenylpyridinium 3,5-dinitrobenzoate 3,5-dinitrobenzoic acid
• Chemical name: 4-phenylpyridinium 3,5-dinitrobenzoate 3,5-dinitrobenzoic acid
• Formula: C25 H17 N5 O12
• Calculated formula: C25 H17 N5 O12
• SMILES: O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.OC(=O)c1cc(N(=O)=O)cc(N(=O)=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: 9.5861 ± 0.0009 Å
• b: 10.1179 ± 0.0009 Å
• c: 14.4262 ± 0.0011 Å
• α: 88.676 ± 0.007°
• β: 76.576 ± 0.007°
• γ: 64.447 ± 0.009°
• Cell volume: 1223.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No