Information card for entry 2234327

Structure parameters

• Chemical name: 1-Fluoro-3,3-dimethyl-1,3-dihydro-1λ^3^-benzo[<i>d</i>][1,2]iodoxole
• Formula: C9 H10 F I O
• Calculated formula: C9 H10 F I O
• SMILES: c12ccccc1C(C)(C)O[I]2F
• Title of publication: 1-Fluoro-3,3-dimethyl-1,3-dihydro-1λ^3^-benzo[<i>d</i>][1,2]iodoxole
• Authors of publication: Legault, Claude Y.; Prévost, Julie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1238
• a: 7.983 ± 0.006 Å
• b: 10.188 ± 0.008 Å
• c: 11.691 ± 0.005 Å
• α: 83.13 ± 0.05°
• β: 79.01 ± 0.05°
• γ: 78.27 ± 0.06°
• Cell volume: 910.7 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes