Information card for entry 4323052

Structure parameters

• Formula: C60 H82 Mn3 O12
• Calculated formula: C60 H82 Mn3 O12
• SMILES: [Mn]12([C]3(=C(C=C(C=C3C)C)C)[Mn]3([C]4(=C(C=C(C=C4C)C)C)[Mn]4([O]3[C@H]3[C@@H]([C@H]5COC(C)(C)[O]45)O[C@H]4[C@@H]3OC(C)(C)O4)c3c(cc(cc3C)C)C)[O]1[C@H]1[C@@H]([C@H]3COC(C)(C)[O]23)O[C@H]2[C@@H]1OC(C)(C)O2)c1c(cc(cc1C)C)C
• Title of publication: Diacetoneglucose Complexes of Manganese(II) and Iron(II) and Their Organometallic Derivatization
• Authors of publication: Umberto Piarulli; Carlo Floriani; Nazzareno Re; Giuliana Gervasio; Davide Viterbo
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5142 - 5148
• a: 10.289 ± 0.005 Å
• b: 20.878 ± 0.005 Å
• c: 14.015 ± 0.005 Å
• α: 90°
• β: 93.18 ± 0.02°
• γ: 90°
• Cell volume: 3006 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No