Information card for entry 7038199

Structure parameters

• Formula: C81 H84 F12 Ir2 N4 P6
• Calculated formula: C81 H84 F12 Ir2 N4 P6
• SMILES: [Ir]123([IrH]4([P@@](C[P@]1(CCC[P@]2(C[P]4(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1c3cccc1)c1ccccc1)(C#[N]c1c(cc(cc1C)C)C)C#[N]c1c(cc(cc1C)C)C)(C#[N]c1c(cc(cc1C)C)C)C#[N]c1c(cc(cc1C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[Ir]123([IrH]4([P@](C[P@@]1(CCC[P@@]2(C[P]4(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1c3cccc1)c1ccccc1)(C#[N]c1c(cc(cc1C)C)C)C#[N]c1c(cc(cc1C)C)C)(C#[N]c1c(cc(cc1C)C)C)C#[N]c1c(cc(cc1C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Oxidative addition of an aromatic ortho C-H bond of tetraphosphine to asymmetric diiridium(i) centres.
• Authors of publication: Nakajima, Takayuki; Noda, Sayo; Sakamoto, Miyuki; Matsui, Aya; Nakamae, Kanako; Kure, Bunsho; Ura, Yasuyuki; Tanase, Tomoaki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4747 - 4761
• a: 12.1032 ± 0.0015 Å
• b: 20.671 ± 0.003 Å
• c: 34.721 ± 0.004 Å
• α: 90°
• β: 95.92 ± 0.002°
• γ: 90°
• Cell volume: 8640.4 ± 1.9 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.0868
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No