Information card for entry 4077123

Structure parameters

• Common name: compound 4
• Formula: C25 H44 Cl Ir O P2
• Calculated formula: C25 H44 Cl Ir O P2
• SMILES: [Ir]123(Cl)[P](C(C)(C)C)(C(C)(C)C)Cc4c3c(C[P]1(C(C2)(C)C)C(C)(C)C)cc(OC)c4
• Title of publication: C−H Oxidative Addition with a (PCP)Ir(III)-Pincer Complex
• Authors of publication: Mohammad, Hani A. Y.; Grimm, Jost C.; Eichele, Klaus; Mack, Hans-Georg; Speiser, Bernd; Novak, Filip; Quintanilla, M. Gloria; Kaska, William C.; Mayer, Hermann A.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 26
• Pages of publication: 5775
• a: 8.344 ± 0.002 Å
• b: 22.033 ± 0.005 Å
• c: 15.031 ± 0.003 Å
• α: 90°
• β: 104.04 ± 0.02°
• γ: 90°
• Cell volume: 2680.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No