Information card for entry 7034629

Structure parameters

• Formula: C38 H78 Fe3 N O20
• Calculated formula: C38 H78 Fe3 N O20
• SMILES: [Fe]1234([O]5[Fe]6([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O]2)([O]=C(C(C)(C)C)O[Fe]5([O]=C(C(C)(C)C)O6)(OC(C(C)(C)C)=[O]3)([O]=C(C(C)(C)C)O4)[OH]CC)[OH]CC)[OH]CC.C(C)O.N(=O)(=O)[O-]
• Title of publication: Undecametallic and hexadecametallic ferric oxo-hydroxo/ethoxo pivalate clusters.
• Authors of publication: Baca, Svetlana G.; Speldrich, Manfred; van Leusen, Jan; Ellern, Arkady; Kögerler, Paul
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 7777 - 7780
• a: 13.661 ± 0.002 Å
• b: 17.953 ± 0.003 Å
• c: 21.562 ± 0.004 Å
• α: 90°
• β: 100.919 ± 0.002°
• γ: 90°
• Cell volume: 5192.5 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No