Information card for entry 4508670

Structure parameters

• Formula: C6 H5 I
• Calculated formula: C6 H5 I
• SMILES: Ic1ccccc1
• Title of publication: Substitution Effect on Crystal Packings of Iodobenzonitriles and Iodophenols
• Authors of publication: Merz, Klaus
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1615
• a: 15.27 ± 0.008 Å
• b: 11.071 ± 0.006 Å
• c: 7.703 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1302.2 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No