Information card for entry 1518336

Structure parameters

• Formula: C75 H45 Fe11 O62.23
• Calculated formula: C75 H45 Fe11 O62.2303
• SMILES: [Fe]12345[O]6[Fe]789([O]%10[Fe]%11%12%13%14[O]=C(O[Fe]%15%16%17%18[O]%19[Fe]%20%21([O]=C(O[Fe]%22%23%24%19[O]%19[Fe]%25%26([O]3[Fe]3([O]=C(O%26)c%26occc%26)([O]%21%22)(OC(=[O][Fe]%10([O]=C(O%12)c%10occc%10)([O]18)(OC(=[O]7)c1occc1)[O]%143)c1occc1)[O]=C(O%20)c1occc1)([O]4[Fe]1%19([O]%23[Fe]6([O]=C(O%15)c3occc3)(OC(=[O]9)c3occc3)(OC(=[O]1)c1occc1)[O]%13%18)([O]=C(O%25)c1occc1)OC(=[O]%24)c1occc1)OC(=[O]5)c1occc1)c1occc1)([O]%11%16)[O]=C(O%17)c1occc1)c1occc1)[O]=C(O2)c1occc1.O.O.O.O.O.O
• Title of publication: Ligand template synthesis of an undecametallic iron(III) complex: X-ray structure, magnetism and catecholase activity
• Authors of publication: Mal, Sunit K.; Mitra, Merry; Biswas, Bhaskar; Kaur, Gurpreet; Bag, Partha P.; Reddy, C. Malla; Choudhury, Angshuman Roy; Aliaga-Alcalde, Nuria; Ghosh, Rajarshi
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2015
• Journal volume: 425
• Pages of publication: 61 - 66
• a: 14.6 ± 0.003 Å
• b: 14.602 ± 0.003 Å
• c: 23.236 ± 0.004 Å
• α: 99.165 ± 0.005°
• β: 99.281 ± 0.005°
• γ: 94.805 ± 0.005°
• Cell volume: 4795.9 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No