Information card for entry 7017257

Structure parameters

• Formula: C60 H96 Fe4 K2 O28 P2
• Calculated formula: C60 H96 Fe4 K2 O28 P2
• SMILES: [Fe]123([O]([K]4[O]=P5(O[Fe]67([O]=C(C)C=C(O6)C)(OC(=CC(=[O]7)C)C)[O]4P4(O[Fe]67([O]=C(C)C=C(O6)C)(OC(=CC(=[O]7)C)C)[O]5[K]([O]5[Fe]67([O]=C(C=C5C)C)([O]=C(C)C=C(O6)C)[O]=C(C)C=C(O7)C)[O]=4)C(C)(C)C)C(C)(C)C)C(=CC(=[O]1)C)C)([O]=C(C)C=C(O2)C)[O]=C(C)C=C(O3)C.OC.CO
• 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: 12.0397 ± 0.0006 Å
• b: 12.472 ± 0.0007 Å
• c: 14.6244 ± 0.0008 Å
• α: 88.444 ± 0.004°
• β: 79.269 ± 0.004°
• γ: 61.21 ± 0.005°
• Cell volume: 1885.9 ± 0.2 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: 0.0518
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No