Information card for entry 1545679

Structure parameters

• Formula: C16 H13 Cl N3 O4 Re
• Calculated formula: C16 H13 Cl N3 O4 Re
• SMILES: [Re]1(Cl)([n]2c(c3[n]1ccc(c3)CNC(=O)C)cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Bio-inspired CO2 reduction by a rhenium tricarbonyl bipyridine-based catalyst appended to amino acids and peptidic platforms: incorporating proton relays and hydrogen-bonding functional groups
• Authors of publication: Chabolla, S. A.; Machan, C. W.; Yin, J.; Dellamary, E. A.; Sahu, S.; Gianneschi, N. C.; Gilson, M. K.; Tezcan, F. A.; Kubiak, C. P.
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 11.1768 ± 0.0008 Å
• b: 17.5414 ± 0.0015 Å
• c: 9.0952 ± 0.0007 Å
• α: 90°
• β: 92.607 ± 0.004°
• γ: 90°
• Cell volume: 1781.3 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No