Information card for entry 4110789

Structure parameters

• Formula: C85 H168 Fe9 O39 P3
• Calculated formula: C95 H168 Fe9 O39 P3
• SMILES: C1C2C(C)(C)C(C(C2)C1)CP12=[O][Fe]3456[O]7[Fe]89%10([O]%11[Fe]%12%13([O]%14[Fe]%15%16%17([O]%18[Fe]%19%20%21([O]%22[Fe]%23%24([O]=P%18(CC%18C(C%25CC%18CC%25)(C)C)[O]%18[Fe]%25%14([O]1[Fe]%18([O]3%23)([O]=C(O%24)C(C)(C)C)(OC(=[O]%25)C(C)(C)C)[O]=C(O5)C(C)(C)C)([O]=C(O%13)C(C)(C)C)OC(=[O]%16)C(C)(C)C)([O]4C(=[O][Fe]7%22([O]=P%11([O]%15%20)CC1C(C)(C3CCC1C3)C)([O]=C(O%21)C(C)(C)C)OC(C(C)(C)C)=[O]%10)C(C)(C)C)[O]=C(O%19)C(C)(C)C)[O]=C(O%17)C(C)(C)C)[O]=C(O%12)C(C)(C)C)([O]29)[O]=C(O8)C(C)(C)C)[O]=C(O6)C(C)(C)C
• 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: 16.034 ± 0.002 Å
• b: 28.485 ± 0.004 Å
• c: 27.23 ± 0.004 Å
• α: 90°
• β: 90.902 ± 0.002°
• γ: 90°
• Cell volume: 12435 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0931
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No