Information card for entry 2235115

Structure parameters

• Chemical name: 4-Cyanopyridinium dihydrogen phosphate–isonicotinonitrile–phosphoric acid (1/1/1)
• Formula: C12 H14 N4 O8 P2
• Calculated formula: C12 H14 N4 O8 P2
• SMILES: n1ccc(C#N)cc1.[nH+]1ccc(cc1)C#N.P(=O)(O)([O-])O.P(=O)(O)(O)O
• Title of publication: 4-Cyanopyridinium dihydrogen phosphate–isonicotinonitrile–phosphoric acid (1/1/1)
• Authors of publication: Wang, Ying-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1693 - o1694
• a: 8.104 ± 0.0005 Å
• b: 8.8872 ± 0.0009 Å
• c: 12.1606 ± 0.0008 Å
• α: 81.491 ± 0.001°
• β: 82.009 ± 0.001°
• γ: 79.133 ± 0.001°
• Cell volume: 845.07 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes