Information card for entry 7113357

Structure parameters

• Formula: C52 H65 Cl4 Ir O4 S4
• Calculated formula: C52 H65 Cl4 Ir O4 S4
• SMILES: [Ir]123456([S]7c8c(O1)c(Sc1c(O)c(Sc9c(O)c(Sc%10c(O2)c7cc(c%10)C(C)(C)C)cc(c9)C(C)(C)C)cc(c1)C(C)(C)C)cc(c8)C(C)(C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.ClCCl.ClCCl
• Title of publication: Syntheses and structures of mono-, di- and tetranuclear rhodium or iridium complexes of thiacalix[4]arene derivatives.
• Authors of publication: Hirata, Kenji; Suzuki, Toshiaki; Noya, Ai; Takei, Izuru; Hidai, Masanobu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2005
• Journal issue: 29
• Pages of publication: 3718 - 3720
• a: 12.2677 ± 0.0008 Å
• b: 23.102 ± 0.002 Å
• c: 19.3996 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5498 ± 0.7 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No