Information card for entry 4079632

Structure parameters

• Formula: C42 H64 Cl Ir N2 O2 P2
• Calculated formula: C42 H64 Cl Ir N2 O2 P2
• SMILES: [IrH]12(Cl)([P](CN3C2N(c2cccc4cccc3c24)C[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)C#[O].C1CCCO1
• 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: 15.3069 ± 0.0003 Å
• b: 13.9062 ± 0.0004 Å
• c: 21.5639 ± 0.0006 Å
• α: 90°
• β: 108.384 ± 0.0013°
• γ: 90°
• Cell volume: 4355.8 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No