Information card for entry 7045210

Structure parameters

• Formula: C58 H63 Cl7 Ir2 N2 P2
• Calculated formula: C58 H63 Cl7 Ir2 N2 P2
• SMILES: Cl[Ir]1234(Cl)([P](CN5CN(c6cccc7cccc5c67)C[P]([Ir]5678(Cl)(Cl)[c]9([c]5([c]6([c]7([c]89C)C)C)C)C)(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.ClC(Cl)Cl
• 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: 15.2252 ± 0.0002 Å
• b: 23.9867 ± 0.0004 Å
• c: 15.3547 ± 0.0002 Å
• α: 90°
• β: 91.9066 ± 0.0009°
• γ: 90°
• Cell volume: 5604.47 ± 0.14 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.1272
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9639
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No