Information card for entry 4070982

Structure parameters

• Formula: C21 H25 I2 Ir N2
• Calculated formula: C21 H25 I2 Ir N2
• SMILES: [Ir]12345(=C6N(C)C=CN6C(C[c]61[c]2([c]3([c]4([c]56C)C)C)C)c1ccccc1)(I)I
• Title of publication: First Cp*-Functionalized N-Heterocyclic Carbene and Its Coordination to Iridium. Study of the Catalytic Properties
• Authors of publication: Pontes da Costa, André; Viciano, Mónica; Sanaú, Mercedes; Merino, Sonia; Tejeda, Juan; Peris, Eduardo; Royo, Beatriz
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1305
• a: 9.5338 ± 0.001 Å
• b: 11.0406 ± 0.0012 Å
• c: 21.147 ± 0.002 Å
• α: 90°
• β: 99.593 ± 0.003°
• γ: 90°
• Cell volume: 2194.8 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No