Information card for entry 2300394

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: 4.736 ± 0.003 Å
• b: 10.819 ± 0.005 Å
• c: 12.206 ± 0.006 Å
• α: 89.727 ± 0.015°
• β: 78.904 ± 0.014°
• γ: 89.977 ± 0.018°
• Cell volume: 613.7 ± 0.6 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.2348
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.246
• Weighted residual factors for all reflections included in the refinement: 0.3207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 2300304
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No