Information card for entry 7034630

Structure parameters

• Formula: C104 H198 Fe16 O54
• Calculated formula: C104 H198 Fe16 O54
• SMILES: [Fe]12345[O](CC)[Fe]6789[O]1[Fe]1%10%11[O]%12%13[Fe]%14%15%16([O]=C(O5)C(C)(C)C)[O]3[Fe]35([O]=C(O4)C(C)(C)C)(OC(=[O]%16)C(C)(C)C)[O]4%16[Fe]%17%18([O]27)[O]27[Fe]%19%20%21([O]=C(O6)C(C)(C)C)[O]8[Fe]68([O]=C(O9)C(C)(C)C)(OC(=[O]%21)C(C)(C)C)[O]91[Fe]1%21%22([O]=C(O6)C(C)(C)C)[O]6[Fe]%13([O]%101CC)([O]=C(O%14)C(C)(C)C)([O]=C(O%21)C(C)(C)C)OC(C(C)(C)C)=[O][Fe]1%10%13([O]=C(O%22)C(C)(C)C)[O](CC)[Fe]%14%21%22([O]%13[Fe]%13%16([O]%14([Fe]67([O]=C(O%19)C(C)(C)C)(OC(=[O]%13)C(C)(C)C)[O]=C(O%22)C(C)(C)C)CC)(OC(=[O]5)C(C)(C)C)[O]=C(O%21)C(C)(C)C)[O]1[Fe]29([O]%11%18[Fe]4%12([O]%10%17)[O]%153CC)[O]%208CC.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 35.891 ± 0.007 Å
• b: 30.379 ± 0.006 Å
• c: 31.253 ± 0.006 Å
• α: 90°
• β: 124.42 ± 0.03°
• γ: 90°
• Cell volume: 28110 ± 14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No