Information card for entry 4350694

Structure parameters

• Formula: C23 H26 Cl Ir N4
• Calculated formula: C23 H26 Cl Ir N4
• SMILES: C1(N(c2ncccc2C)C=CN1c1c(cccn1)C)=[Ir]123([CH]4CC[CH]1=[CH]3CC[CH]2=4)Cl
• Title of publication: On the concept of hemilability: insights into a donor-functionalized iridium(I) NHC motif and its impact on reactivity.
• Authors of publication: Riener, Korbinian; Bitzer, Mario J.; Pöthig, Alexander; Raba, Andreas; Cokoja, Mirza; Herrmann, Wolfgang A.; Kühn, Fritz E
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 12767 - 12777
• a: 8.2209 ± 0.0002 Å
• b: 17.1689 ± 0.0004 Å
• c: 14.8962 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2102.51 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No