Information card for entry 7032547

Structure parameters

• Common name: (i-PrPNP)Ir(biphenylene)
• Formula: C32 H43 Ir P2
• Calculated formula: C32 H43 Ir P2
• SMILES: [Ir]123([P](Cc4c3c(ccc4)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)c1ccccc1c1ccccc21
• Title of publication: Addition of C-C and C-H bonds by pincer-iridium complexes: a combined experimental and computational study.
• Authors of publication: Laviska, David A.; Guan, Changjian; Emge, Thomas J.; Wilklow-Marnell, Miles; Brennessel, William W.; Jones, William D.; Krogh-Jespersen, Karsten; Goldman, Alan S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 43
• Pages of publication: 16354 - 16365
• a: 10.5407 ± 0.0012 Å
• b: 25.531 ± 0.003 Å
• c: 10.8527 ± 0.0012 Å
• α: 90°
• β: 90.086 ± 0.002°
• γ: 90°
• Cell volume: 2920.6 ± 0.6 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No