Information card for entry 7206239

Structure parameters

• Formula: C13 H12 I N O
• Calculated formula: C13 H12 I N O
• SMILES: c1cccc[n+]1CC(=O)c1ccccc1.[I-]
• Title of publication: Structural transformation of pyridinium iodide proceeding in the solid state
• Authors of publication: Yoshida, Jun; Fuchiwaki, Junta; Nishikiori, Shin-Ichi
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4635
• a: 10.7451 ± 0.0007 Å
• b: 8.1032 ± 0.0005 Å
• c: 15.3586 ± 0.001 Å
• α: 90°
• β: 109.279 ± 0.001°
• γ: 90°
• Cell volume: 1262.28 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No