Information card for entry 4305153

Structure parameters

• Formula: C45 H62 Mn5 N5 O23 P2
• Calculated formula: C45 H49 Mn5 N5 O23 P2
• SMILES: [Mn]1234([n]5cccc6ccc7ccc[n]1c7c56)[O]1[Mn]56([O]=C(C)O[Mn]789%10[O]6[Mn]61([O]%10[Mn]1([n]%10cccc%11ccc%12ccc[n]1c%12c%10%11)([O]=P(C(C)(C)C)(O2)O6)(OP(C(C)(C)C)(=[O]3)[O]57)[O]=C(C)O8)(OC(C)=[O]9)OC(=O)C)([O]=C(C)O4)[OH2].N#CC.CO.O.O
• Title of publication: Synthesis and Characterization of a Family of Penta- and Tetra-Manganese(III) Complexes Derived from an Assembly System Containing tert-Butylphosphonic Acid
• Authors of publication: Mei Wang; Cheng-Bing Ma; Da-Qiang Yuan; Hui-Sheng Wang; Chang-Neng Chen; Qiu-Tian Liu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5580 - 5590
• a: 12.1843 ± 0.0004 Å
• b: 15.2634 ± 0.0009 Å
• c: 17.0702 ± 0.0007 Å
• α: 82.72 ± 0.009°
• β: 81.662 ± 0.009°
• γ: 79.114 ± 0.008°
• Cell volume: 3068.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No