Information card for entry 4066031

Structure parameters

• Formula: C39 H60 Cl Ir S3 Si
• Calculated formula: C39 H60 Cl Ir S3 Si
• SMILES: [IrH]123(Cl)[Si](c4c(cccc4)C[S]1C(C)(C)C)(c1c(cccc1)C[S]2C(C)(C)C)c1c(cccc1)C[S]3C(C)(C)C.CCCCCC
• Title of publication: Synthesis and Complexation of a New Tripodal Tetradentate Ligand, a Silyl Ligand Tethered with Three Thioether Moieties
• Authors of publication: Takeda, Nobuhiro; Watanabe, Daisuke; Nakamura, Tetsu; Unno, Masafumi
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 2839
• a: 12.7969 ± 0.0008 Å
• b: 13.4802 ± 0.0008 Å
• c: 23.1504 ± 0.0014 Å
• α: 90 ± 0.0007°
• β: 102.577 ± 0.0008°
• γ: 90 ± 0.0007°
• Cell volume: 3897.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No