Information card for entry 7000414

Structure parameters

• Formula: C36 H31 Cl Ir N2 O P
• Calculated formula: C36 H31 Cl Ir N2 O P
• SMILES: [Ir](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1N(C=CN1Cc1ccccc1)Cc1ccccc1
• Title of publication: Synthesis, characterization and catalytic activity of saturated and unsaturated N-heterocyclic carbene iridium(i) complexes
• Authors of publication: Chang, Yung-Hung; Fu, Ching-Feng; Liu, Yi-Hong; Peng, Shei-Ming; Chen, Jwu-Ting; Liu, Shiuh-Tzung
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 5
• Pages of publication: 861 - 867
• a: 10.122 ± 0.0005 Å
• b: 32.2279 ± 0.0014 Å
• c: 10.7193 ± 0.0006 Å
• α: 90°
• β: 117.211 ± 0.006°
• γ: 90°
• Cell volume: 3109.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No