Information card for entry 4110790

Structure parameters

• Formula: C146 H177 Fe9 N8 O47 P6
• Calculated formula: C146 H177 Fe9 N8 O47 P6
• SMILES: [Fe]12345[O]=P6([O]7[Fe]89%10([O]=P%11(O[Fe]%12%13%14([O]=P(O9)(O[Fe]9%15([O]=P(O[Fe]([O]=P%16([O]8[Fe]8%177([O]=C(O%10)c7ccccc7)OC(=[O][Fe]7%10(O6)([O]=P(O[Fe](O%16)([O]=C(O8)c6ccccc6)(OC(=[O]7)c6ccccc6)([O]%17%10)O)(O3)CC3C(C6CCC3C6)(C)C)O)c3ccccc3)CC3C(C6CCC3C6)(C)C)(OC(=O)c3ccccc3)(OC(=O)c3ccccc3)(O)O)([O]2[Fe]([O]1%11)([O]=C(O4)c1ccccc1)(OC(=[O]9)c1ccccc1)([O]=C(O%12)c1ccccc1)[O]%14%15)CC1C(C2CCC1C2)(C)C)([O]=C(O%13)c1ccccc1)O)CC1C(C2CCC1C2)(C)C)O)CC1C(C2CCC1C2)(C)C)O5)CC1C(C2CCC1C2)(C)C.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• 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: 17.242 ± 0.003 Å
• b: 17.966 ± 0.003 Å
• c: 31.315 ± 0.005 Å
• α: 88.324 ± 0.003°
• β: 75.316 ± 0.003°
• γ: 86.238 ± 0.003°
• Cell volume: 9363 ± 3 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: 0.1482
• Residual factor for significantly intense reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.347
• Weighted residual factors for all reflections included in the refinement: 0.3805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.514
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No