Information card for entry 7021094

Structure parameters

• Common name: iron and chromium phenyl alkoxide
• Chemical name: bis(m4-2-(oxymethyl)-2-phenylpropane-1,3-diolato)-hexakis(dipivaloylmethanato)-chromium(III)-tri-iron(III) dimethoxyethane solvate
• Formula: C90 H146 Cr Fe3 O20
• Calculated formula: C86 H136 Cr Fe3 O18
• SMILES: C1(=CC(=[O][Fe]23([O]4[Cr]5678[O]9CC(C4)(c4ccccc4)C[O]5[Fe]45([O]=C(C(C)(C)C)C=C(O4)C(C)(C)C)([O]=C(C=C(O5)C(C)(C)C)C(C)(C)C)[O]8CC(C[O]6[Fe]459([O]=C(C(C)(C)C)C=C(O4)C(C)(C)C)[O]=C(C=C(O5)C(C)(C)C)C(C)(C)C)(C[O]27)c2ccccc2)(O1)[O]=C(C(C)(C)C)C=C(C(C)(C)C)O3)C(C)(C)C)C(C)(C)C
• Title of publication: A new approach to the synthesis of heteronuclear propeller-like single molecule magnets.
• Authors of publication: Totaro, Pasquale; Westrup, Kátia Cristina M; Boulon, Marie-Emmanuelle; Nunes, Giovana G.; Back, Davi F.; Barison, Andersson; Ciattini, Samuele; Mannini, Matteo; Sorace, Lorenzo; Soares, Jaísa F; Cornia, Andrea; Sessoli, Roberta
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 4416 - 4426
• a: 19.6204 ± 0.0007 Å
• b: 22.0622 ± 0.0007 Å
• c: 24.7198 ± 0.0009 Å
• α: 90°
• β: 107.964 ± 0.002°
• γ: 90°
• Cell volume: 10178.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No