Information card for entry 4079293

Structure parameters

• Formula: C36 H22 F20 N6 O2 Re2
• Calculated formula: C36 H22 F20 N6 O2 Re2
• SMILES: [Re]12([Re]34(C#[O])N(c5c(c(c(c(c5F)F)F)F)F)CC[N]3(C)CCN4c3c(c(c(c(c3F)F)F)F)F)(C#[O])N(c3c(c(c(c(c3F)F)F)F)F)CC[N]1(C)CCN2c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Role of Low-Valent Rhenium Species in Catalytic Hydrosilylation Reactions with Oxorhenium Catalysts
• Authors of publication: Smeltz, Jessica L.; Boyle, Paul D.; Ison, Elon A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 5994
• a: 14.0323 ± 0.0008 Å
• b: 18.1028 ± 0.0011 Å
• c: 16.0862 ± 0.001 Å
• α: 90°
• β: 108.979 ± 0.003°
• γ: 90°
• Cell volume: 3864.1 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0595
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No