Information card for entry 2235203

Structure parameters

• Chemical name: 3-Cyanoanilinium hydrogen oxalate hemihydrate
• Formula: C9 H9 N2 O4.5
• Calculated formula: C9 H9 N2 O4.5
• SMILES: O.[NH3+]c1cc(C#N)ccc1.O=C([O-])C(=O)O
• Title of publication: 3-Cyanoanilinium hydrogen oxalate hemihydrate
• Authors of publication: Chen, Xin-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1678
• a: 15.1221 ± 0.0007 Å
• b: 5.6518 ± 0.0001 Å
• c: 13.6926 ± 0.0006 Å
• α: 90°
• β: 113.22 ± 0.04°
• γ: 90°
• Cell volume: 1075.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes