Information card for entry 1560368

Structure parameters

• Formula: C16 H13 Br Mn N3 O4
• Calculated formula: C16 H13 Br Mn N3 O4
• SMILES: Br[Mn]1([n]2c(c3[n]1c(ccc3)C(=O)N(C)C)cccc2)(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: 10.5955 ± 0.0004 Å
• b: 10.5011 ± 0.0004 Å
• c: 15.0027 ± 0.0006 Å
• α: 90°
• β: 94.048 ± 0.001°
• γ: 90°
• Cell volume: 1665.1 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.03 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: 0.0293
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No