Information card for entry 7000413

Structure parameters

• Formula: C36 H33 Cl Ir N2 O P
• Calculated formula: C36 H33 Cl Ir N2 O P
• SMILES: [Ir](=C1N(CCN1Cc1ccccc1)Cc1ccccc1)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• 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: 10.27 ± 0.0003 Å
• b: 32.3955 ± 0.0007 Å
• c: 10.8716 ± 0.0003 Å
• α: 90°
• β: 117.397 ± 0.001°
• γ: 90°
• Cell volume: 3211.32 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No