Information card for entry 4511901

Structure parameters

• Formula: C32 H40 Cl Ir P2
• Calculated formula: C32 H40 Cl Ir P2
• SMILES: [IrH]12(Cl)[P](C(C)C)(C(C)C)c3cccc4C5c6cccc([P]1(C(C)C)C(C)C)c6C2(c34)c1c5cccc1
• Title of publication: Applications of PC(sp3)P Iridium Complexes in Transfer Dehydrogenation of Alkanes
• Authors of publication: Bézier, David; Brookhart, Maurice
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3411
• a: 15.2261 ± 0.0005 Å
• b: 11.1905 ± 0.0004 Å
• c: 17.3055 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2948.64 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0163
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No