Information card for entry 2213354

Structure parameters

• Common name: 4-phenylpyridinium hydrogentartrate dihydrate
• Chemical name: 4-Phenylpyridinium 3-carboxy-2,3-dihydroxypropanoate dihydrate
• Formula: C15 H19 N O8
• Calculated formula: C15 H19 N O8
• SMILES: C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-].c1ccccc1c1cc[nH+]cc1.O.O
• Title of publication: 4-Phenylpyridinium 3-carboxy-2,3-dihydroxypropanoate dihydrate
• Authors of publication: Tsonko Kolev; Boris Shivachev; Rosica Petrova
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2511 - o2511
• a: 7.3051 ± 0.0016 Å
• b: 11.85 ± 0.002 Å
• c: 18.165 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1572.5 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes