Information card for entry 2200516

Structure parameters

• Chemical name: 2-fluoro-6-iodobenzonitrile
• Formula: C7 H3 F I N
• Calculated formula: C7 H3 F I N
• SMILES: c1(c(cccc1I)F)C#N
• Title of publication: 2-Fluoro-6-iodobenzonitrile
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o702 - o704
• a: 8.027 ± 0.0008 Å
• b: 8.0435 ± 0.0008 Å
• c: 13.8493 ± 0.0013 Å
• α: 82.232 ± 0.002°
• β: 82.359 ± 0.002°
• γ: 62.242 ± 0.002°
• Cell volume: 781.52 ± 0.13 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes