Information card for entry 7035115

Structure parameters

• Formula: C90 H112 Cl4 F12 Ir6 N4 O23 S8
• Calculated formula: C84 H94 Cl4 F6 Ir6 N4 O16 S6
• Title of publication: A stepwise assembly of a molecular box from 16-electron half-sandwich precursors [Cp*M(pdt)] (M = Rh, Ir).
• Authors of publication: Liu, Jing-Jing; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 10281 - 10288
• a: 13.9252 ± 0.0013 Å
• b: 26.276 ± 0.003 Å
• c: 15.7341 ± 0.0015 Å
• α: 90°
• β: 97.805 ± 0.002°
• γ: 90°
• Cell volume: 5703.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No