Information card for entry 1542358

Structure parameters

• Formula: C62 H57 Cl2 F12 Mn N15 O3 P2 Ru2
• Calculated formula: C62 H57 Cl2 F12 Mn N15 O3 P2 Ru2
• SMILES: [Ru]123(Cl)([n]4ccccc4c4[n]1c(ccc4)c1[n]3cccc1)[n]1ccccc1c1n2[n]2[Mn]3([n]4ccccc4c4n3[n]3[Ru]56(Cl)([n]7ccccc7c7[n]6c(c6[n]5cccc6)ccc7)[n]5c(c3c4)cccc5)[n]3c(c2c1)cccc3.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC.O.O.N#CC
• Title of publication: Synthesis, structure, spectroscopy and reactivity of new heterotrinuclear water oxidation catalysts
• Authors of publication: Mognon, Lorenzo; Mandal, Sukanta; Castillo, Carmen E.; Fortage, Jérôme; Molton, Florian; Aromí, Guillem; Benet-Buchhlolz, Jordi; Collomb, Marie-Noëlle; Llobet, Antoni
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3304
• a: 14.6868 ± 0.0018 Å
• b: 15.5818 ± 0.0014 Å
• c: 17.997 ± 0.002 Å
• α: 69.889 ± 0.003°
• β: 66.513 ± 0.002°
• γ: 67.869 ± 0.002°
• Cell volume: 3406.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1549
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.2546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No