Information card for entry 4506194

Structure parameters

• Formula: C18 H10 F4 I2 O S
• Calculated formula: C18 H10 F4 I2 O S
• SMILES: S(=O)(c1ccccc1)c1ccccc1.c1(c(c(c(c(c1F)F)I)F)F)I
• 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: 10.2726 ± 0.0019 Å
• b: 10.3038 ± 0.0019 Å
• c: 11.177 ± 0.002 Å
• α: 113.093 ± 0.004°
• β: 108.007 ± 0.005°
• γ: 100.815 ± 0.005°
• Cell volume: 968.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No