Information card for entry 4086746

Structure parameters

• Common name: [(iPr)4(PCP)Ir]2(?-N2)
• Chemical name: [(iPr)4(PCP)Ir]2(?-N2)
• Formula: C40 H70 Ir2 N2 P4
• Calculated formula: C40 H70 Ir2 N2 P4
• SMILES: c12c3cccc1C[P](C(C)C)([Ir]2([N]#[N][Ir]12c4c(cccc4C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)[P](C3)(C(C)C)C(C)C)C(C)C
• Title of publication: Hydrogen Addition to (pincer)IrI(CO) Complexes: The Importance of Steric and Electronic Factors
• Authors of publication: Goldberg, Jonathan M.; Cherry, Sophia D. T.; Guard, Louise M.; Kaminsky, Werner; Goldberg, Karen I.; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 20
• Pages of publication: 3546
• a: 21.468 ± 0.0015 Å
• b: 10.9382 ± 0.0006 Å
• c: 20.3858 ± 0.0014 Å
• α: 90°
• β: 111.938 ± 0.005°
• γ: 90°
• Cell volume: 4440.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No