Information card for entry 4320542

Structure parameters

• Formula: C13 H11 N2 O3 Re
• Calculated formula: C13 H11 N2 O3 Re
• SMILES: [Re]1(=O)(=O)(=O)([n]2c3c(ccc4c3[n]1ccc4)ccc2)C
• Title of publication: Bidentate Lewis Base Adducts of Methyltrioxorhenium(VII) and Their Application in Catalytic Epoxidation
• Authors of publication: Paula Ferreira; Wen-Mei Xue; Éva Bencze; Eberhardt Herdtweck; Fritz E. Kühn
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5834 - 5841
• a: 8.6152 ± 0.0001 Å
• b: 11.6056 ± 0.0002 Å
• c: 12.7074 ± 0.0002 Å
• α: 90°
• β: 106.227 ± 0.0007°
• γ: 90°
• Cell volume: 1219.93 ± 0.03 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No