Information card for entry 4079633

Structure parameters

• Formula: C38 H55 Cl F2 Ir N2 O3 P3
• Calculated formula: C38 H55 Cl F2 Ir N2 O3 P3
• SMILES: [IrH]12(Cl)([P](CN3C=2N(c2cccc4cccc3c24)C[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)C#[O].FP(=O)(F)[O-]
• Title of publication: Dihydroperimidine-Derived N-Heterocyclic Pincer Carbene Complexes via Double C‒H Activation
• Authors of publication: Hill, Anthony F.; McQueen, Caitlin M. A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8051
• a: 18.8327 ± 0.0002 Å
• b: 20.8326 ± 0.0003 Å
• c: 24.1535 ± 0.0003 Å
• α: 90°
• β: 107.858 ± 0.0008°
• γ: 90°
• Cell volume: 9019.7 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No