Information card for entry 2223527

Structure parameters

• Chemical name: 2-Cyanoanilinium dihydrogen phosphate
• Formula: C7 H9 N2 O4 P
• Calculated formula: C7 H9 N2 O4 P
• SMILES: [NH3+]c1c(C#N)cccc1.P(=O)([O-])(O)O
• Title of publication: 2-Cyanoanilinium dihydrogen phosphate
• Authors of publication: Zhang, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2449
• a: 6.1471 ± 0.0012 Å
• b: 9.3192 ± 0.0019 Å
• c: 9.3295 ± 0.0019 Å
• α: 117.2 ± 0.02°
• β: 93.75 ± 0.02°
• γ: 99.61 ± 0.02°
• Cell volume: 462.52 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes