Information card for entry 1542359

Structure parameters

• Formula: C61 H50 F12 Mn N14 O5 P2 Ru2
• Calculated formula: C61 H50 F12.152 Mn N14 O5 P2 Ru2
• SMILES: [Ru]1234([O]=C(O[Mn]567(OC(=[O][Ru]89%10([n]%11ccccc%11c%11[n]8c(ccc%11)c8[n]9cccc8)[n]8n7c(c7[n]5cccc7)cc8c5[n]%10cccc5)C)n5[n]2c(cc5c2[n]6cccc2)c2[n]4cccc2)C)[n]2ccccc2c2[n]1c(ccc2)c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].OC
• 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: 14.471 ± 0.003 Å
• b: 15.501 ± 0.004 Å
• c: 16.913 ± 0.004 Å
• α: 114.334 ± 0.005°
• β: 112.431 ± 0.004°
• γ: 91.203 ± 0.005°
• Cell volume: 3122.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1433
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No