Information card for entry 4350696

Structure parameters

• Formula: C24 H28 Br Cl2 Ir N4
• Calculated formula: C24 H28 Br Cl2 Ir N4
• SMILES: [Ir]1234(=C5N(C=CN5c5[n]1cccc5C)c1ncccc1C)(Br)[CH]1=[CH]2CC[CH]3=[CH]4CC1.ClCCl
• 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: 8.6535 ± 0.0005 Å
• b: 9.2416 ± 0.0005 Å
• c: 15.4502 ± 0.0008 Å
• α: 87.854 ± 0.003°
• β: 85.367 ± 0.003°
• γ: 85.655 ± 0.003°
• Cell volume: 1227.4 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No