Information card for entry 7025090

Structure parameters

• Formula: C42 H50 F6 Ir2 O14 S2
• Calculated formula: C42 H50 F6 Ir2 O14 S2
• SMILES: c12c3c4ccccc4c4c2c(c2c(c1O[Ir]1567(O3)([OH]C)[c]3([c]1([c]5([c]6([c]73C)C)C)C)C)cccc2)O[Ir]1235(O4)([OH]C)[c]4([c]1([c]2([c]3([c]54C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].O.FC(F)(F)S(=O)(=O)[O-].O
• Title of publication: Self-assembled half-sandwich Ir, Rh-based organometallic molecular boxes for reversible trapping of halocarbon molecules.
• Authors of publication: Han, Ying-Feng; Fei, Yue; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3976 - 3984
• a: 13.805 ± 0.006 Å
• b: 12.633 ± 0.006 Å
• c: 14.27 ± 0.006 Å
• α: 90°
• β: 109.027 ± 0.005°
• γ: 90°
• Cell volume: 2352.7 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No