Information card for entry 7113355

Structure parameters

• Formula: C84 H112 Cl12 Ir4 O2 S6
• Calculated formula: C84 H112 Cl12 Ir4 O2 S6
• SMILES: [S]1[Ir]23456([c]7([c]2([c]3([c]4([c]57C)C)C)C)C)Oc2c3cc(cc2[S]6c2cc(cc([S](c4cc(cc5c4O[Ir]46789([S]5c5cc(cc([S]3[Ir]3%10%11%12([c]%13([c]3([c]%10([c]%11([c]%12%13C)C)C)C)C)(Cl)Cl)c5[S]4)C(C)(C)C)[c]3([c]6([c]7([c]8([c]93C)C)C)C)C)C(C)(C)C)[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)(Cl)Cl)c12)C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 34.408 ± 0.005 Å
• b: 12.624 ± 0.002 Å
• c: 25.155 ± 0.004 Å
• α: 90°
• β: 110.396 ± 0.006°
• γ: 90°
• Cell volume: 10241 ± 3 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No