Information card for entry 4316737

Structure parameters

• Common name: Re(dmb)(CO)3Cl
• Formula: C16 H13 Cl4 N2 O3 Re
• Calculated formula: C16 H13 Cl4 N2 O3 Re
• SMILES: c1cc(cc2c3cc(cc[n]3[Re](C#[O])(C#[O])(C#[O])([n]12)Cl)C)C.C(Cl)(Cl)Cl
• 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: 6.446 ± 0.0015 Å
• b: 14.022 ± 0.003 Å
• c: 21.399 ± 0.005 Å
• α: 90°
• β: 93.886 ± 0.003°
• γ: 90°
• Cell volume: 1929.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No