Information card for entry 4508673

Structure parameters

• Formula: C6 H5 I O
• Calculated formula: C6 H5 I O
• SMILES: Ic1ccc(O)cc1
• 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: 15.76 ± 0.02 Å
• b: 15.76 ± 0.02 Å
• c: 10.39 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2581 ± 7 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No