Information card for entry 4130129

Structure parameters

• Formula: C17 H12 O S
• Calculated formula: C17 H12 O S
• SMILES: S(=O)(c1ccc2ccc3cccc4ccc1c2c34)C
• Title of publication: On the Origins of Nonradiative Excited State Relaxation in Aryl Sulfoxides Relevant to Fluorescent Chemosensing.
• Authors of publication: Kathayat, Rahul S.; Yang, Lijun; Sattasathuchana, Tosaporn; Zoppi, Laura; Baldridge, Kim K.; Linden, Anthony; Finney, Nathaniel S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 49
• Pages of publication: 15889 - 15895
• a: 14.1029 ± 0.0002 Å
• b: 10.42061 ± 0.00015 Å
• c: 16.6896 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2452.72 ± 0.06 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No