Information card for entry 4506195

Structure parameters

• Formula: C19 H12 F4 I2 O S
• Calculated formula: C19 H12 F4 I2 O S
• SMILES: Ic1c(c(c(I)c(c1F)F)F)F.S(=O)(c1ccc(cc1)C)c1ccccc1
• Title of publication: Utilizing Sulfoxide···Iodine Halogen Bonding for Cocrystallization
• Authors of publication: Eccles, Kevin S.; Morrison, Robin E.; Stokes, Stephen P.; O’Mahony, Graham E.; Hayes, John A.; Kelly, Dawn M.; O’Boyle, Noel M.; Fábián, László; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2969
• a: 9.5808 ± 0.0006 Å
• b: 22.0739 ± 0.0015 Å
• c: 9.5433 ± 0.0006 Å
• α: 90°
• β: 91.15 ± 0.001°
• γ: 90°
• Cell volume: 2017.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No