Information card for entry 4319594

Structure parameters

• Formula: C13 H13 N2 O Re S
• Calculated formula: C13 H13 N2 O Re S
• SMILES: [Re]12(Sc3ccccc3N1Cc1[n]2cccc1)(=O)C
• Title of publication: Synthesis, Structure, and Catalytic Reactivity of N,N,S- and O,N,S-Tridentate Oxorhenium(V) Complexes
• Authors of publication: Cungen Zhang; Ilia A. Guzei; James H. Espenson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2437 - 2438
• a: 7.277 ± 0.0005 Å
• b: 12.646 ± 0.0009 Å
• c: 13.9716 ± 0.0009 Å
• α: 90°
• β: 95.07 ± 0.001°
• γ: 90°
• Cell volume: 1280.71 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No