Information card for entry 4302998

Structure parameters

• Formula: C8 H10 O4 S
• Calculated formula: C8 H8 O3 S
• SMILES: S(=O)(c1ccccc1C(=O)O)C
• Title of publication: Photochromic Ruthenium Sulfoxide Complexes: Evidence for Isomerization Through a Conical Intersection
• Authors of publication: Beth Anne McClure; Nicholas V. Mockus; Dennis P. Butcher; Daniel A. Lutterman; Claudia Turro; Jeffrey L. Petersen; Jeffrey J. Rack
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8084 - 8091
• a: 32.244 ± 0.002 Å
• b: 32.244 ± 0.002 Å
• c: 4.7895 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4312.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No