Information card for entry 2243257

Structure parameters

• Chemical name: 2-Iodo-4-(pentafluoro-λ^6^-sulfanyl)benzonitrile
• Formula: C7 H3 F5 I N S
• Calculated formula: C7 H3 F5 I N S
• SMILES: c1(c(cc(cc1)S(F)(F)(F)(F)F)I)C#N
• Title of publication: Structural characterization and Hirshfeld surface analysis of 2-iodo-4-(pentafluoro-λ^6^-sulfanyl)benzonitrile
• Authors of publication: González Espiet, Jean C.; Cintrón Cruz, Juan A.; Piñero Cruz, Dalice M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 231 - 234
• a: 8.0634 ± 0.0001 Å
• b: 7.7088 ± 0.0001 Å
• c: 16.441 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1021.96 ± 0.03 ų
• Cell temperature: 300 ± 0.1 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes