Information card for entry 7034628

Structure parameters

• Formula: C75 H141 Fe11 O42
• Calculated formula: C75 H141 Fe11 O42
• SMILES: [Fe]12345[OH]6[Fe]789([O]1[Fe]1%10%11([O]%12[Fe]%13%14%15%16[OH]7[Fe]76([O]%13[Fe]6%13%17([O]3[Fe]3%18([OH]2[Fe]2%19([O]1[Fe]1%20([O]6[Fe]6%21([OH]%14[Fe]%12([OH]16)([O]=C(C(C)(C)C)O%16)(OC(C(C)(C)C)=[O]%21)[O]=C(C(C)(C)C)O%10)(OC(C(C)(C)C)=[O]%13)[O]=C(C(C)(C)C)O%20)([OH]32)OC(C(C)(C)C)=[O]%19)([O]=C(C(C)(C)C)O%18)OC(C(C)(C)C)=[O]%11)([O]=C(C(C)(C)C)O5)OC(C(C)(C)C)=[O]%17)[O]=C(C(C)(C)C)O7)(OC(C(C)(C)C)=[O]8)[O]=C(C(C)(C)C)O%15)OC(C(C)(C)C)=[O]9)[O]=C(C(C)(C)C)O4
• 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: 31.488 ± 0.002 Å
• b: 26.215 ± 0.002 Å
• c: 31.169 ± 0.002 Å
• α: 90°
• β: 117.43 ± 0.002°
• γ: 90°
• Cell volume: 22836 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.2403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No