Information card for entry 4321391

Structure parameters

• Formula: C27 H33 N3 O13 Ru3
• Calculated formula: C27 H33 N3 O13 Ru3
• SMILES: c1c[n]([Ru]2345[O]=C(O[Ru]67([n]8ccccc8)([O]=C(C)O3)[O]=C(C)O[Ru]([n]3ccccc3)([O]=C(C)O2)(OC(C)=[O]4)([O]=C(C)O6)[O]57)C)ccc1
• Title of publication: Comparison between Iron and Ruthenium Reagents Mediating GifIV-Type Oxygenation of Cyclohexane
• Authors of publication: Scott B. Marr; Richard O. Carvel; David T. Richens; Hyun-Jin Lee; Michael Lane; Pericles Stavropoulos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4630 - 4638
• a: 17.436 ± 0.004 Å
• b: 17.436 ± 0.004 Å
• c: 10.907 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2871.6 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No