Information card for entry 4303459

Structure parameters

• Formula: C144 H192 Fe16 N24 O136 S24
• Calculated formula: C144 H192 Fe16 N24 O136 S24
• SMILES: C(N(C)C)=[O][Fe]1234[O]5[Fe]678([O]=S9(O[Fe]([O]=S(O1)(=O)O6)([O]=CN(C)C)([O]=S(O2)(O[Fe]15(O9)([O]=CN(C)C)[O]=C(c2cc5c(S(=O)(=O)[O-])cc(C6=[O][Fe]9%10%11([O]%12[Fe]%13%14([O]=S(=O)(O[Fe]%15([O]=S(O[Fe]%16%12([O]=S(O%15)(O%10)=O)([O]=CN(C)C)[O]=C(c%10cc%12c(S(=O)(=O)[O-])cc(cc%12c(S(=O)(=O)[O-])c%10)C%10=[O][Fe]%12%15%17([O]%18[Fe]%19%20([O]=S(=O)(O[Fe]%21([O]=S(O[Fe]%18([O]=S(O%21)(O%15)=O)([O]=CN(C)C)([O]=C(c%15cc%18c(S(=O)(=O)[O-])cc(cc%18c(S(=O)(=O)[O-])c%15)C%15=[O][Fe]%18%21%22([O]%23[Fe]%24%25([O]=S(=O)(O[Fe]%26([O]=S(O[Fe]%23([O]=S(O%26)(O%21)=O)([O]=CN(C)C)([O]=C(c%21cc%23c(S(=O)(=O)[O-])cc(cc%23c(S(=O)(=O)[O-])c%21)C(=[O]%11)O%16)O%25)O%15)(O%24)=O)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)O%18)([O]=CN(C)C)[O]=C(c%11cc%15c(c(S(=O)(=O)[O-])c%11)cc(cc%15S(=O)(=O)[O-])C(=[O]4)O7)O%22)[O]=CN(C)C)O%20)O%10)(O%19)=O)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)O%12)([O]=CN(C)C)[O]=C(c4cc7c(c(S(=O)(=O)[O-])c4)cc(C(=[O]3)O1)cc7S(=O)(=O)[O-])O%17)[O]=CN(C)C)O%14)(O%13)=O)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)O9)([O]=CN(C)C)O6)[O]=CN(C)C)cc5c(S(=O)(=O)[O-])c2)O8)=O)([O]=CN(C)C)[O]=CN(C)C)=O)[O]=CN(C)C
• Title of publication: Molecular Supertetrahedron Decorated with Exposed Sulfonate Groups Built from Mixed-Valence Tetranuclear Fe33+Fe2+(μ3-O)(μ3-SO4)3(-CO2)3 Clusters
• Authors of publication: Ioanna Papadaki; Christos D. Malliakas; Thomas Bakas; Pantelis N. Trikalitis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9968 - 9970
• a: 26.6256 ± 0.0012 Å
• b: 26.6256 ± 0.0012 Å
• c: 174.496 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 107131 ± 12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1686
• Residual factor for significantly intense reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.2721
• Weighted residual factors for all reflections included in the refinement: 0.2921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.41328 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No