Information card for entry 4316738

Structure parameters

• Common name: Re(bipy-OMe)(CO)3Cl
• Formula: C15 H12 Cl N2 O5 Re
• Calculated formula: C15 H12 Cl N2 O5 Re
• SMILES: c1cc(cc2c3cc(cc[n]3[Re](C#[O])(C#[O])(C#[O])(Cl)[n]12)OC)OC
• Title of publication: Re(bipy-tBu)(CO)3Cl-improved Catalytic Activity for Reduction of Carbon Dioxide: IR-Spectroelectrochemical and Mechanistic Studies
• Authors of publication: Jonathan M. Smieja; Clifford P. Kubiak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9283 - 9289
• a: 19.05 ± 0.02 Å
• b: 17.878 ± 0.02 Å
• c: 12.197 ± 0.013 Å
• α: 90°
• β: 119.765 ± 0.013°
• γ: 90°
• Cell volume: 3606 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No