Information card for entry 4517274

Structure parameters

• Common name: CrtbudhbpyClH2O
• Formula: C40 H51 Cl Cr N3 O3
• Calculated formula: C40 H51 Cl Cr N3 O3
• SMILES: [Cr]123(Cl)(Oc4c(cc(cc4c4[n]2c(ccc4)c2[n]3c(ccc2)c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[OH2].N#CC
• Title of publication: Highly Efficient Electrocatalytic Reduction of CO2 to CO by a Molecular Chromium Complex
• Authors of publication: Hooe, Shelby L.; Dressel, Julia M.; Dickie, Diane A.; Machan, Charles W.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 1146
• a: 6.7438 ± 0.0015 Å
• b: 15.597 ± 0.003 Å
• c: 19.696 ± 0.004 Å
• α: 68.339 ± 0.006°
• β: 81.912 ± 0.006°
• γ: 81.492 ± 0.006°
• Cell volume: 1895.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No