Information card for entry 7116479

Structure parameters

• Formula: C50 H68 Ir2 N6
• Calculated formula: C50 H68 Ir2 N6
• SMILES: c12[n](ccn1C(=N\c1c(cccc1C(C)C)C(C)C)\C)[Ir]134(c5[n](ccn5/C(=N/c5c(cccc5C(C)C)C(C)C)C)[Ir]5672[CH]2=[CH]6CC[CH]7=[CH]5CC2)[CH]2=[CH]1CC[CH]3=[CH]4CC2
• 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: 12.2904 ± 0.0003 Å
• b: 13.329 ± 0.0005 Å
• c: 19.4944 ± 0.0006 Å
• α: 86.542 ± 0.002°
• β: 72.6 ± 0.002°
• γ: 62.575 ± 0.004°
• Cell volume: 2693.6 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No