Information card for entry 4350698

Structure parameters

• Formula: C16 H14 Br Ir N4 O
• Calculated formula: C16 H14 Br Ir N4 O
• SMILES: [Ir]1(=C2N(C=CN2c2[n]1cccc2C)c1ncccc1C)(Br)C#[O]
• 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: 9.592 ± 0.004 Å
• b: 14.314 ± 0.007 Å
• c: 11.984 ± 0.006 Å
• α: 90°
• β: 104.68 ± 0.02°
• γ: 90°
• Cell volume: 1591.7 ± 1.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No