Information card for entry 4331818

Structure parameters

• Formula: C86 H88 Cl Mn4 N O32 P6
• Calculated formula: C86 H88 Cl Mn4 N O32 P6
• SMILES: [Mn]12345678[Mn]9%10%11%12%13%14([Mn]%15%16%171([Mn]29([O]4%15)([O]5%11)([O]%12%16)([O]=P(O8)(c1ccc(OC)cc1)c1ccc(OC)cc1)([O]=P(O%17)(c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=P(O%14)(c1ccc(OC)cc1)c1ccc(OC)cc1)([O]3%10)([O]=P(O7)(c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=P(O%13)(c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=P(O6)(c1ccc(OC)cc1)c1ccc(OC)cc1.Cl(=O)(=O)(=O)[O-].C(#N)C
• Title of publication: Tuning the Photoinduced O2-Evolving Reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+Manganese−Oxo Cubane Complexes
• Authors of publication: Wu, Jian-Zhong; De Angelis, Filippo; Carrell, Thomas G.; Yap, Glenn P. A.; Sheats, John; Car, Roberto; Dismukes, G. Charles
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 189 - 195
• a: 15.457 ± 0.002 Å
• b: 15.921 ± 0.002 Å
• c: 20.662 ± 0.003 Å
• α: 109.559 ± 0.002°
• β: 105.012 ± 0.002°
• γ: 99.131 ± 0.003°
• Cell volume: 4456.4 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No