Information card for entry 7045211

Structure parameters

• Formula: C49 H66 Cl3 Ir N2 P2
• Calculated formula: C49 H66 Cl3 Ir N2 P2
• SMILES: [Ir]12([P](CN3C=2N(c2cccc4cccc3c24)C[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)(Cl)(Cl)Cl.c1ccccc1.c1ccccc1
• 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: 12.3051 ± 0.0003 Å
• b: 13.4628 ± 0.0004 Å
• c: 14.187 ± 0.0003 Å
• α: 98.375 ± 0.002°
• β: 94.854 ± 0.002°
• γ: 100.425 ± 0.002°
• Cell volume: 2271.87 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9975
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No