Information card for entry 2220140

Structure parameters

• Chemical name: 2-(Benzoylaminomethyl)pyridinium chloride
• Formula: C13 H13 Cl N2 O
• Calculated formula: C13 H13 Cl N2 O
• SMILES: O=C(NCc1[nH+]cccc1)c1ccccc1.[Cl-]
• Title of publication: 2-(Benzoylaminomethyl)pyridinium chloride
• Authors of publication: Koch, Christian; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2358
• a: 4.6159 ± 0.0001 Å
• b: 27.4573 ± 0.001 Å
• c: 9.6851 ± 0.0004 Å
• α: 90°
• β: 96.554 ± 0.002°
• γ: 90°
• Cell volume: 1219.47 ± 0.07 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes