Information card for entry 7016640

Structure parameters

• Formula: C84 H96 F12 Ir4 N4 O24 S4
• Calculated formula: C84 H88 F12 Ir4 N4 O24 S4
• SMILES: c12c3c4c5ccccc5c5O[Ir]6789(Oc(c35)cc2)([c]2([c]9([c]8([c]7([c]62C)C)C)C)C)[n]2cc[n](cc2)[Ir]23567(Oc8c9c(c%10ccccc%10c%10O[Ir]%11%12%13%14([n]%15cc[n](cc%15)[Ir]%15%16%17%18(O1)(O4)[c]1([c]%15([c]%16([c]%17([c]%181C)C)C)C)C)(Oc(c9%10)cc8)[c]1([c]%14([c]%13([c]%12([c]%111C)C)C)C)C)O2)[c]1([c]3([c]5([c]6([c]71C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.CO.CO.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].CO.CO
• Title of publication: Discrete half-sandwich Ir, Rh-based organometallic molecular boxes: synthesis, characterization, and their properties.
• Authors of publication: Han, Ying-Feng; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10370 - 10375
• a: 16.935 ± 0.003 Å
• b: 17.652 ± 0.003 Å
• c: 16.044 ± 0.003 Å
• α: 90°
• β: 104.882 ± 0.002°
• γ: 90°
• Cell volume: 4635.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.081
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No