Information card for entry 4333238

Structure parameters

• Formula: C30 H30 B Cl3 F4 Ir N3 O2
• Calculated formula: C30 H30 B Cl3 F4 Ir N3 O2
• SMILES: [Ir]1([n]2c(CN3C=1N(C=C3)c1c(cc(cc1C)C)C)cccc2c1c(cc(cc1C)C)C)(C#[O])C#[O].ClC(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Synthesis of iridium pyridinyl N-heterocyclic carbene complexes and their catalytic activities on reduction of nitroarenes.
• Authors of publication: Wang, Chao-Yu; Fu, Ching-Feng; Liu, Yi-Hong; Peng, Shei-Ming; Liu, Shiuh-Tzung
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 5779 - 5786
• a: 7.744 ± 0.0001 Å
• b: 20.63 ± 0.0002 Å
• c: 21.144 ± 0.0002 Å
• α: 89.83 ± 0.0008°
• β: 86.053 ± 0.0008°
• γ: 87.231 ± 0.0008°
• Cell volume: 3365.99 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No