Information card for entry 7029529

Structure parameters

• Formula: C26 H46 Ir N P2
• Calculated formula: C26 H46 Ir N P2
• SMILES: C1=C[P](C(C)(C)C)(C(C)(C)C)[IrH]2(c3ccccc3)N1C=C[P]2(C(C)(C)C)C(C)(C)C
• Title of publication: [IrCl{N(CHCHPtBu2)2}](-): a versatile source of the Ir(I)(PNP) pincer platform.
• Authors of publication: Kinauer, Markus; Scheibel, Markus G.; Abbenseth, Josh; Heinemann, Frank W.; Stollberg, Peter; Würtele, Christian; Schneider, Sven
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4506 - 4513
• a: 8.896 ± 0.002 Å
• b: 29.428 ± 0.007 Å
• c: 10.601 ± 0.002 Å
• α: 90°
• β: 100.058 ± 0.005°
• γ: 90°
• Cell volume: 2732.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No