Information card for entry 4506193

Structure parameters

• Formula: C16 H18 O S
• Calculated formula: C16 H18 O S
• SMILES: S(=O)(CCc1ccccc1)CCc1ccccc1
• 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: 5.505 ± 0.0005 Å
• b: 9.1593 ± 0.0009 Å
• c: 13.5985 ± 0.0013 Å
• α: 83.769 ± 0.002°
• β: 86.622 ± 0.002°
• γ: 84.422 ± 0.002°
• Cell volume: 677.57 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No