Information card for entry 4328153

Structure parameters

• Common name: [Mn2O2(MeOtpy)2(H2O)2](NO3)3.3(H2O)
• Formula: C32 H36 Mn2 N9 O18
• Calculated formula: C32 H30 Mn2 N9 O18
• SMILES: [Mn]123(O[Mn]45(O1)([OH2])[n]1c(cc(OC)cc1c1[n]5cccc1)c1[n]4cccc1)([OH2])[n]1c(cc(OC)cc1c1[n]3cccc1)c1[n]2cccc1.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.O
• Title of publication: Substituent Effects on Core Structures and Heterogeneous Catalytic Activities of MnIII(μ-O)2MnIV Dimers with 2,2':6',2"-Terpyridine Derivative Ligands for Water Oxidation
• Authors of publication: Hirosato Yamazaki; Satoshi Igarashi; Toshi Nagata; Masayuki Yagi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1530 - 1539
• a: 10.587 ± 0.001 Å
• b: 16.337 ± 0.002 Å
• c: 22.822 ± 0.003 Å
• α: 90°
• β: 98.267 ± 0.002°
• γ: 90°
• Cell volume: 3906.3 ± 0.8 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.444
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No