Information card for entry 7038201

Structure parameters

• Formula: C76 H79 F12 Ir2 N3 P6
• Calculated formula: C76 H79 F12 Ir2 N3 P6
• SMILES: [Ir]12345([P](C[P@@]1(CCC[P@@]2(C[P]([Ir](C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]3CC[CH]4=[CH]5CC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[Ir]12345([P](C[P@]1(CCC[P@]2(C[P]([Ir](C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]3CC[CH]4=[CH]5CC1.[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: 12.672 ± 0.002 Å
• b: 16.834 ± 0.003 Å
• c: 20.346 ± 0.004 Å
• α: 75.827 ± 0.01°
• β: 74.185 ± 0.01°
• γ: 75.401 ± 0.011°
• Cell volume: 3968.1 ± 1.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No