Information card for entry 4323051

Structure parameters

• Formula: C60 H82 Fe3 O12
• Calculated formula: C60 H82 Fe3 O12
• SMILES: [Fe]123([Fe]45([Fe]6(c7c(cc(cc7C)C)C)([C]74=C(C=C(C=C7C)C)C)[O]5[C@H]4[C@@H]([C@H]5COC(C)(C)[O]65)O[C@H]5[C@@H]4OC(C)(C)O5)([C]41=C(C=C(C=C4C)C)C)[O]2[C@H]1[C@@H]([C@H]2COC(C)(C)[O]32)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: 9.748 ± 0.012 Å
• b: 26.05 ± 0.03 Å
• c: 12.5 ± 0.02 Å
• α: 90°
• β: 107.5 ± 0.02°
• γ: 90°
• Cell volume: 3027 ± 7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1181
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No