Information card for entry 7039764

Structure parameters

• Formula: C21 H21 Br Mn N5 O5
• Calculated formula: C21 H21 Br Mn N5 O5
• SMILES: Br[Mn]1([n]2c(c3cc(cc[n]13)CNC(=O)C)cc(cc2)CNC(=O)C)(C#[O])(C#[O])C#[O].N#CC
• Title of publication: Interrogating heterobimetallic co-catalytic responses for the electrocatalytic reduction of CO2 using supramolecular assembly.
• Authors of publication: Machan, Charles W.; Kubiak, Clifford P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 15942 - 15950
• a: 8.4602 ± 0.0013 Å
• b: 8.608 ± 0.0015 Å
• c: 17.623 ± 0.003 Å
• α: 101.163 ± 0.006°
• β: 95.668 ± 0.005°
• γ: 112.647 ± 0.005°
• Cell volume: 1140.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0558
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No