Information card for entry 7045206

Structure parameters

• Formula: C45 H44 Cl Ir N2 P2
• Calculated formula: C45 H44 Cl Ir N2 P2
• SMILES: Cl[Ir]1234([P](CN5CN(c6cccc7cccc5c67)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Iridium complexes of perimidine-based N-heterocyclic carbene pincer ligands via aminal C-H activation.
• Authors of publication: Hill, Anthony F.; Ma, Chenxi; McQueen, Caitlin M. A.; Ward, Jas S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 1577 - 1587
• a: 13.4385 ± 0.0002 Å
• b: 14.7888 ± 0.0002 Å
• c: 18.0161 ± 0.0002 Å
• α: 90°
• β: 90.136 ± 0.0011°
• γ: 90°
• Cell volume: 3580.5 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0316
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9443
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No