Information card for entry 7029024

Structure parameters

• Formula: C36 H36 Ce2 Mn2 N18 O33
• Calculated formula: C36 H36 Ce2 Mn2 N18 O33
• SMILES: c1cccc2[n]1[Mn]1345([N](C2)(Cc2cccc[n]12)Cc1[n]3cccc1)O[Mn]1235([n]5ccccc5C[N]1(Cc1cccc[n]21)Cc1[n]3cccc1)O4.N1(=O)=[O][Ce]2345(O[Ce]6789%10(ON(=O)=[O]6)([O]=N(=O)O7)(ON(=O)=[O]8)(ON(=O)=[O]9)[O]=N(=O)O%10)(O1)([O]=N(=O)O2)(ON(=O)=[O]3)(ON(=O)=[O]4)[O]=N(=O)O5
• Title of publication: A model for the water-oxidation and recovery systems of the oxygen-evolving complex.
• Authors of publication: Yatabe, Takeshi; Kikkawa, Mitsuhiro; Matsumoto, Takahiro; Nakai, Hidetaka; Kaneko, Kenji; Ogo, Seiji
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 8
• Pages of publication: 3063 - 3071
• a: 23.948 ± 0.0004 Å
• b: 14.5216 ± 0.0003 Å
• c: 17.5302 ± 0.0003 Å
• α: 90°
• β: 119.004 ± 0.008°
• γ: 90°
• Cell volume: 5331.8 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No