Information card for entry 4001147

Structure parameters

• Formula: C90 H146 Cl2 Fe4 O20
• Calculated formula: C90 H134 Cl2 Fe4 O20
• SMILES: Clc1ccc(cc1)C12C[O]3[Fe]45([O]6[Fe]7893[O](C1)[Fe]13([O]8CC(C6)(C[O]9[Fe]68([O]7C2)(OC(=CC(=[O]6)C(C)(C)C)C(C)(C)C)OC(=CC(=[O]8)C(C)(C)C)C(C)(C)C)c2ccc(cc2)Cl)(OC(=CC(=[O]3)C(C)(C)C)C(C)(C)C)OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)(OC(=CC(=[O]5)C(C)(C)C)C(C)(C)C)OC(=CC(=[O]4)C(C)(C)C)C(C)(C)C.CCO.CCO
• Title of publication: Site-Specific Anchoring of Tetrairon(III) Single Molecule Magnets on Functionalized Si(100) Surfaces
• Authors of publication: Condorelli, Guglielmo G.; Motta, Alessandro; Pellegrino, Giovanna; Cornia, Andrea; Gorini, Lapo; Fragalà, Ignazio L.; Sangregorio, Claudio; Sorace, Lorenzo
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 6
• Pages of publication: 2405
• a: 19.371 ± 0.005 Å
• b: 22.47 ± 0.005 Å
• c: 24.009 ± 0.005 Å
• α: 90°
• β: 107.886 ± 0.005°
• γ: 90°
• Cell volume: 9945 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1276
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No