Information card for entry 4347369

Structure parameters

• Formula: C15 H10 Cl N4 O3 Re
• Calculated formula: C15 H10 Cl N4 O3 Re
• SMILES: [Re]1(Cl)([n]2c(N3C=1N(c1ccccc31)C)nccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Re(I) NHC Complexes for Electrocatalytic Conversion of CO2.
• Authors of publication: Stanton, 3rd, Charles J; Machan, Charles W.; Vandezande, Jonathon E.; Jin, Tong; Majetich, George F.; Schaefer, 3rd, Henry F; Kubiak, Clifford P.; Li, Gonghu; Agarwal, Jay
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 3136 - 3144
• a: 10.6001 ± 0.0013 Å
• b: 10.6467 ± 0.0013 Å
• c: 13.6674 ± 0.0017 Å
• α: 90°
• β: 99.868 ± 0.002°
• γ: 90°
• Cell volume: 1519.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No