Information card for entry 1520531

Structure parameters

• Formula: C13 H8 Br Mn N2 O5
• Calculated formula: C13 H8 Br Mn N2 O5
• SMILES: Br[Mn]1([n]2c(cc(O)cc2)c2[n]1ccc(O)c2)(C#[O])(C#[O])C#[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: 15.1341 ± 0.0002 Å
• b: 13.1528 ± 0.0002 Å
• c: 7.0537 ± 0.0001 Å
• α: 90°
• β: 98.591 ± 0.002°
• γ: 90°
• Cell volume: 1388.33 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No