Information card for entry 7002103

Structure parameters

• Formula: C9 H14 Cl Ir N2 O2
• Calculated formula: C9 H14 Cl Ir N2 O2
• SMILES: [Ir](=C1N(CCN1CC)CC)(Cl)(C#[O])C#[O]
• Title of publication: Coordination chemistry and catalytic activity of N-heterocyclic carbene iridium(i) complexes
• Authors of publication: Fu, Ching-Feng; Chang, Yung-Hung; Liu, Yi-Hong; Peng, Shei-Ming; Elsevier, Cornelis J.; Chen, Jwu-Ting; Liu, Shiuh-Tzung
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 6991
• a: 13.2977 ± 0.0002 Å
• b: 8.0898 ± 0.0002 Å
• c: 12.7385 ± 0.0003 Å
• α: 90°
• β: 107.271 ± 0.001°
• γ: 90°
• Cell volume: 1308.57 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No