Information card for entry 1520532

Structure parameters

• Formula: C23 H26 Br Mn N2 O10
• Calculated formula: C23 H26 Br Mn N2 O10
• SMILES: Br[Mn]1([n]2c(c3[n]1ccc(C(=O)O)c3)cc(C(=O)O)cc2)(C#[O])(C#[O])C#[O].O1CCCC1.O1CCCC1.O
• Title of publication: FDCDU15 - Carbon Dioxide Utilisation: Improving the efficiency of electrochemical CO2 reduction using immobilized manganese complexes
• Authors of publication: Walsh, James J.; Smith, Charlotte L.; Neri, Gaia; Whitehead, George F. S.; Robertson, Craig M.; Cowan, Alexander J.
• Journal of publication: Faraday Discuss.
• Year of publication: 2015
• a: 6.52291 ± 0.00018 Å
• b: 13.1864 ± 0.0004 Å
• c: 16.0537 ± 0.0004 Å
• α: 102.912 ± 0.003°
• β: 95.846 ± 0.002°
• γ: 98.607 ± 0.002°
• Cell volume: 1317.59 ± 0.07 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: 0.0549
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No