Information card for entry 7116478

Structure parameters

• Formula: C33 H47 Cl2 Ir2 N3
• Calculated formula: C33 H47 Cl2 Ir2 N3
• SMILES: c12n(cc[n]1[Ir]134([CH]5=[CH]1CC[CH]3=[CH]4CC5)Cl)C(C)=[N](c1c(cccc1C(C)C)C(C)C)[IrH]1342([CH]2=[CH]1CC[CH]3=[CH]4CC2)Cl
• Title of publication: Imine-functionalised protic NHC complexes of Ir: direct formation by C-H activation.
• Authors of publication: He, Fan; Braunstein, Pierre; Wesolek, Marcel; Danopoulos, Andreas A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 14
• Pages of publication: 2814
• a: 8.7044 ± 0.0003 Å
• b: 21.9069 ± 0.0008 Å
• c: 19.1631 ± 0.0006 Å
• α: 90°
• β: 115.407 ± 0.001°
• γ: 90°
• Cell volume: 3300.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No