Information card for entry 4321839

Structure parameters

• Formula: C75 H63 F3 Mn4 N O19 P6 S
• Calculated formula: C75 H63 F3 Mn4 N O19 P6 S
• SMILES: [Mn]12345[O]6[Mn]789([O]%10[Mn]%11([O]4[Mn]6%10([O]=P(O1)(c1ccccc1)c1ccccc1)(OP(=[O]%11)(c1ccccc1)c1ccccc1)[O]=P(O7)(c1ccccc1)c1ccccc1)([O]38)([O]=P(O2)(c1ccccc1)c1ccccc1)OP(=[O]9)(c1ccccc1)c1ccccc1)[O]=P(O5)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: Protonation and Dehydration Reactions of the Mn4O4L6 Cubane and Synthesis and Crystal Structure of the Oxidized Cubane [Mn4O4L6]+: A Model for the Photosynthetic Water Oxidizing Complex
• Authors of publication: Wolfgang F. Ruettinger; Douglas M. Ho; G. Charles Dismukes
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1036 - 1037
• a: 13.8831 ± 0.0001 Å
• b: 16.7261 ± 0.0002 Å
• c: 18.7014 ± 0.0002 Å
• α: 110.234 ± 0.0004°
• β: 97.9111 ± 0.0006°
• γ: 102.531 ± 0.0006°
• Cell volume: 3868.89 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.1155
• Weighted residual factors for significantly intense reflections: 0.094
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 0.984
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No