Information card for entry 4110787

Structure parameters

• Formula: C78 H119 Fe4 N8 O18 P3
• Calculated formula: C78 H119 Fe4 N8 O18 P3
• SMILES: C1C2CC(C(CP34=[O][Fe]567([n]8ccccc8)[O]8[Fe]9([n]%10ccccc%10)(O3)([O]=P3(CC%10C%11CC(CC%11)C%10(C)C)O[Fe]8([n]8ccccc8)([O]=P(CC8C(C)(C%10CC8CC%10)C)(O5)O[Fe]5([n]8ccccc8)([O]=C(C(C)(C)C)O5)(O4)O3)([O]=C(C(C)(C)C)O9)OC(C(C)(C)C)=[O]6)[O]=C(C(C)(C)C)O7)C2(C)C)C1.C(#N)C.C(#N)C.C(#N)C.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: 21.865 ± 0.016 Å
• b: 19.796 ± 0.015 Å
• c: 20.37 ± 0.015 Å
• α: 90°
• β: 92.539 ± 0.013°
• γ: 90°
• Cell volume: 8808 ± 11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.3175
• Weighted residual factors for all reflections included in the refinement: 0.3506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.61
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No