Information card for entry 7206241

Structure parameters

• Formula: C13 H12 I3 N O
• Calculated formula: C13 H12 I3 N O
• SMILES: c1ccccc1C(=O)C[n+]1ccccc1.I[I-]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: 9.5788 ± 0.0008 Å
• b: 7.8985 ± 0.0007 Å
• c: 42.819 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3239.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No