Information card for entry 2226118

Structure parameters

• Chemical name: 4-(<i>N</i>-Propan-2-ylcarbamoyl)pyridinium perchlorate
• Formula: C9 H13 Cl N2 O5
• Calculated formula: C9 H13 Cl N2 O5
• SMILES: c1cc(cc[nH+]1)C(=O)NC(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: 4-(<i>N</i>-Propan-2-ylcarbamoyl)pyridinium perchlorate
• Authors of publication: Wang, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1473
• a: 4.9342 ± 0.0003 Å
• b: 8.973 ± 0.004 Å
• c: 13.715 ± 0.01 Å
• α: 93.046 ± 0.012°
• β: 91.07 ± 0.02°
• γ: 101.01 ± 0.03°
• Cell volume: 594.9 ± 0.5 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: 0.0699
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes