Information card for entry 4075931

Structure parameters

• Formula: C38 H62 Ir N2 P
• Calculated formula: C38 H62 Ir N2 P
• SMILES: [Ir]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C
• Title of publication: C−H Bond Activation Reactions with Ligand Adducts of a β-Diiminate Iridium Dihydride
• Authors of publication: Bernskoetter, Wesley H.; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 4367
• a: 12.0335 ± 0.0013 Å
• b: 18.933 ± 0.002 Å
• c: 32.952 ± 0.004 Å
• α: 90°
• β: 90.934 ± 0.002°
• γ: 90°
• Cell volume: 7506.5 ± 1.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.1075
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No