Information card for entry 4110791

Structure parameters

• Formula: C65.1 H113.65 Fe6 N2.55 O28 P2
• Calculated formula: C65.1 H113.65 Fe6 N2.55 O28 P2
• SMILES: [Fe]12345[O]6[Fe]789([O]=C(O[Fe]%10%11%12%13[O]%14[Fe]%15([O]=C(O[Fe]%16([O]=P6(O[Fe]([O]=P%14(O%16)C[C@H]6C([C@H]%14CC[C@@H]6C%14)(C)C)(OC(=[O]%11)C(C)(C)C)([O]=C(O7)C(C)(C)C)([O]8%12)[OH2])C[C@H]6C([C@H]7CC[C@@H]6C7)(C)C)([O]=C(O2)C(C)(C)C)([O]4%15)[OH2])C(C)(C)C)([O]=C(O%10)C(C)(C)C)(OC(=[O]3)C(C)(C)C)[O]%13[O]59)C(C)(C)C)OC(=[O]1)C(C)(C)C.N#CC.N#CC.CC#N.[Fe]12345[O]6[Fe]789([O]=C(O[Fe]%10%11%12%13[O]%14[Fe]%15([O]=C(O[Fe]%16([O]=P6(O[Fe]([O]=P%14(O%16)C[C@@H]6C([C@@H]%14CC[C@H]6C%14)(C)C)(OC(=[O]%11)C(C)(C)C)([O]=C(O7)C(C)(C)C)([O]8%12)[OH2])C[C@@H]6C([C@@H]7CC[C@H]6C7)(C)C)([O]=C(O2)C(C)(C)C)([O]4%15)[OH2])C(C)(C)C)([O]=C(O%10)C(C)(C)C)(OC(=[O]3)C(C)(C)C)[O]%13[O]59)C(C)(C)C)OC(=[O]1)C(C)(C)C.N#CC.N#CC.CC#N
• Title of publication: Oxo-, Hydroxo-, and Peroxo-Bridged Fe(III) Phosphonate Cages
• Authors of publication: Sanjit Konar; Nattamai Bhuvanesh; Abraham Clearfield
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9604 - 9605
• a: 16.0253 ± 0.0018 Å
• b: 23.845 ± 0.003 Å
• c: 24.665 ± 0.003 Å
• α: 90°
• β: 100.269 ± 0.002°
• γ: 90°
• Cell volume: 9274.1 ± 1.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1401
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2344
• Weighted residual factors for all reflections included in the refinement: 0.2968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No