Information card for entry 4075930

Structure parameters

• Formula: C47 H76 Ir N2 P
• Calculated formula: C47 H76 Ir N2 P
• SMILES: [IrH2]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)[N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(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: 13.5022 ± 0.0005 Å
• b: 17.8881 ± 0.0007 Å
• c: 18.0399 ± 0.0007 Å
• α: 90°
• β: 94.795 ± 0.001°
• γ: 90°
• Cell volume: 4341.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No