Information card for entry 7017259

Structure parameters

• Formula: C54 H110 Fe6 K2 O35 P4
• Calculated formula: C54 H103 Fe6 K2 O35 P4
• SMILES: [Fe]12345[O]([K]6789([O]%10[Fe]%11%12%13(OC(=CC(=[O]%11)C)C)[O]8P8([O]9[Fe]9%11%14([O]7=P([O]56)([O]5[Fe]67([O]=C(C)C=C(O6)C)([O]6[K]%155([O]3C(=CC(=[O]2)C)C)([O]([Fe]23([O]%15P6(=[O][Fe]([O]=8)([O]%123)([O]%117)([OH2])[OH]C)C(C)(C)C)(OC(=CC(=[O]2)C)C)[O]%13C)P%10(=[O]4)C(C)(C)C)([OH]C)[OH]C)[O]%14C)C(C)(C)C)[O]=C(C)C=C(O9)C)C(C)(C)C)([OH]C)[OH]C)C(C)=CC(=[O]1)C.OC
• Title of publication: Octa- and hexametallic iron(iii)-potassium phosphonate cages.
• Authors of publication: Gopal, Kandasamy; Tuna, Floriana; Winpenny, Richard E. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12044 - 12047
• a: 13.5634 ± 0.0014 Å
• b: 13.9106 ± 0.0009 Å
• c: 22.5727 ± 0.0015 Å
• α: 90.608 ± 0.005°
• β: 92.39 ± 0.007°
• γ: 95.525 ± 0.007°
• Cell volume: 4235 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0753
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No