Information card for entry 4506191

Structure parameters

• Formula: C13 H12 O S
• Calculated formula: C13 H12 O S
• SMILES: 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: 5.6947 ± 0.001 Å
• b: 8.1334 ± 0.0013 Å
• c: 25.063 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1160.8 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No