Information card for entry 1560369

Structure parameters

• Formula: C15 H11 Br Mn N3 O4
• Calculated formula: C15 H11 Br Mn N3 O4
• SMILES: Br[Mn]1([n]2ccccc2c2[n]1c(ccc2)C(=O)NC)(C#[O])(C#[O])C#[O]
• Title of publication: An amide-based second coordination sphere promotes the dimer pathway of Mn-catalyzed CO2-to-CO reduction at low overpotential
• Authors of publication: Yang, Yong; Ertem, Mehmed Z.; Duan, Lele
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 4779 - 4788
• a: 10.65 ± 0.004 Å
• b: 9.121 ± 0.004 Å
• c: 16.456 ± 0.006 Å
• α: 90°
• β: 100.266 ± 0.012°
• γ: 90°
• Cell volume: 1572.9 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0353
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No