Information card for entry 7240501

Structure parameters

• Formula: C5 H6 Cl I N O0.5
• Calculated formula: C5 H6 Cl I N O0.5
• SMILES: Ic1c[nH+]ccc1.[Cl-].O
• Title of publication: Halogenide anions as halogen and hydrogen bond acceptors in iodopyridinium halogenides
• Authors of publication: Fotović, Luka; Stilinovic, Vladimir
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 8.0102 ± 0.0009 Å
• b: 8.0918 ± 0.001 Å
• c: 14.048 ± 0.0018 Å
• α: 90.722 ± 0.01°
• β: 99.454 ± 0.01°
• γ: 119.57 ± 0.013°
• Cell volume: 776.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No