Information card for entry 7045209

Structure parameters

• Formula: C44 H38 Cl Ir N2 P2
• Calculated formula: C44 H38 Cl Ir N2 P2
• SMILES: Cl[Ir]12[P](CN3C=2N(c2cccc4cccc3c24)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)C
• 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: 13.1881 ± 0.0003 Å
• b: 13.2047 ± 0.0002 Å
• c: 21.6283 ± 0.0003 Å
• α: 90°
• β: 97.0755 ± 0.0017°
• γ: 90°
• Cell volume: 3737.78 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.1339
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9862
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No