Information card for entry 7132480

Structure parameters

• Formula: C74 H65 Cu F6 Fe N8 O7 P2 S2
• Calculated formula: C74 H65 Cu F6 Fe N8 O7 P2 S2
• SMILES: [Cu]12([P](c3c4Oc5c(C(c4ccc3)(C)C)cccc5[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1c3[n]4[Fe]56(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]7c3[n]2c2ccccc2c7N=C2N5C(C(C2(C)C)(C)C)=CC2=[N]6C(=Nc4c3ccccc13)C(C2(C)C)(C)C
• Title of publication: Influence of a neighbouring Cu centre on electro- and photocatalytic CO₂ reduction by Fe-Mabiq.
• Authors of publication: Rickmeyer, Kerstin; Huber, Matthias; Hess, Corinna R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 7
• Pages of publication: 819 - 822
• a: 11.046 ± 0.002 Å
• b: 18.14 ± 0.003 Å
• c: 20.185 ± 0.004 Å
• α: 81.621 ± 0.006°
• β: 86.362 ± 0.007°
• γ: 82.139 ± 0.007°
• Cell volume: 3959.9 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No