Information card for entry 2300306

Structure parameters

• Formula: C14 H14 O2 S
• Calculated formula: C14 H14 O2 S
• SMILES: O=S(=O)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?
• Authors of publication: Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 213 - 215
• a: 24.012 ± 0.003 Å
• b: 4.7429 ± 0.0005 Å
• c: 10.8321 ± 0.0013 Å
• α: 90°
• β: 90.197 ± 0.004°
• γ: 90°
• Cell volume: 1233.6 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Suboptimal structure of: 2300305
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No