Information card for entry 4305194

Structure parameters

• Formula: C158 H170 Fe12 N0 O58 P6
• Calculated formula: C158 H178 Fe12 O58 P6
• SMILES: O1C(c2ccccc2)=[O][Fe]2345[O]=P6(C[C@@H]7[C@@H]8CC[C@H](C7(C)C)C8)O[Fe]789%10[O]=C(c%11ccccc%11)O[Fe]%11%12%13(O7)[O]7[Fe]%14%15%16%17[O]=P%18(C[C@H]%19[C@@H]%20C[C@@H](CC%20)C%19(C)C)O[Fe]%19%20%21%22[O]=C(c%23ccccc%23)O[Fe]%23%24([O]2[Fe]2%251([O]=C(c1ccccc1)O%24)OC(=[O][Fe]1%24([O]2P(=[O][Fe]([O]81)([O]=C(c1ccccc1)O%24)(OC(c1ccccc1)=[O]%16)([O]%10P(C[C@@H]1[C@H]2C[C@H](CC2)C1(C)C)(=[O]%15)O%13)O%17)(C[C@@H]1[C@H]2C[C@H](CC2)C1(C)C)O%23)([O]6%25)OC(=[O]9)c1ccccc1)c1ccccc1)([O]=P(C[C@H]1[C@@H]2C[C@@H](CC2)C1(C)C)(O3)[O]%22[Fe]12([O]=P([O]3[Fe]67([O]=C(O%14)c7ccccc7)(OC(c7ccccc7)=[O]%12)[O]=C(O[Fe]3([O]%186)([O]%201)([O]=C(c1ccccc1)O%21)OC(c1ccccc1)=[O]2)c1ccccc1)(C[C@H]1[C@@H]2C[C@@H](CC2)C1(C)C)O%11)([O]=C(c1ccccc1)O4)O5)O%19.O.O.O.O
• Title of publication: Synthesis and Characterization of High Nuclearity Iron(III) Phosphonate Molecular Clusters
• Authors of publication: Sanjit Konar; Abraham Clearfield
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5573 - 5579
• a: 16.408 ± 0.004 Å
• b: 17.026 ± 0.004 Å
• c: 19.956 ± 0.007 Å
• α: 109.105 ± 0.004°
• β: 105.886 ± 0.004°
• γ: 105.955 ± 0.003°
• Cell volume: 4641 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2443
• Weighted residual factors for all reflections included in the refinement: 0.2733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No