Information card for entry 4129285

Structure parameters

• Common name: 6b
• Formula: C10 H10 N2 O4 S
• Calculated formula: C10 H10 N2 O4 S
• SMILES: S(=O)(=O)(N1CC=CC1)c1ccc(N(=O)=O)cc1
• Title of publication: Mechanochemical ruthenium-catalyzed olefin metathesis.
• Authors of publication: Do, Jean-Louis; Mottillo, Cristina; Tan, Davin; Štrukil, Vjekoslav; Friščić, Tomislav
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 7
• Pages of publication: 2476 - 2479
• a: 8.7977 ± 0.0005 Å
• b: 7.8194 ± 0.0005 Å
• c: 15.8743 ± 0.001 Å
• α: 90°
• β: 97.043 ± 0.001°
• γ: 90°
• Cell volume: 1083.8 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No