Information card for entry 7116476

Structure parameters

• Formula: C25 H35 Cl Ir N3
• Calculated formula: C25 H35 Cl Ir N3
• SMILES: c1[n](ccn1C(=N\c1c(cccc1C(C)C)C(C)C)\C)[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)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: 8.5409 ± 0.0004 Å
• b: 11.3926 ± 0.0005 Å
• c: 13.7162 ± 0.0006 Å
• α: 69.634 ± 0.001°
• β: 87.763 ± 0.001°
• γ: 71.53 ± 0.001°
• Cell volume: 1182.94 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No