Information card for entry 7029528

Structure parameters

• Formula: C21 H40 Ir N O P2
• Calculated formula: C21 H40 Ir N O P2
• SMILES: [Ir]12([P](C=CN2C=C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C#[O]
• 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: 7.901 ± 0.0003 Å
• b: 26.861 ± 0.0012 Å
• c: 11.814 ± 0.001 Å
• α: 90°
• β: 106.864 ± 0.005°
• γ: 90°
• Cell volume: 2399.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No