Information card for entry 7116477

Structure parameters

• Formula: C25 H36 B Cl F4 Ir N3
• Calculated formula: C25 H36 B Cl F4 Ir N3
• SMILES: C12NC=CN1C(C)=[N](c1c(cccc1C(C)C)C(C)C)[IrH]134=2([CH]2=[CH]1CC[CH]3=[CH]4CC2)Cl.[B](F)(F)(F)[F-]
• 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: 22.1698 ± 0.0009 Å
• b: 20.5501 ± 0.0008 Å
• c: 14.5843 ± 0.0006 Å
• α: 90°
• β: 110.936 ± 0.001°
• γ: 90°
• Cell volume: 6205.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No