Information card for entry 4333237

Structure parameters

• Formula: C35 H41 Cl Ir N3
• Calculated formula: C35 H41 Cl Ir N3
• SMILES: [Ir]123(Cl)(=C4N(C=CN4Cc4nc(ccc4)c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 9.8802 ± 0.0001 Å
• b: 12.2907 ± 0.0001 Å
• c: 26.4927 ± 0.0003 Å
• α: 90°
• β: 93.446 ± 0.001°
• γ: 90°
• Cell volume: 3211.31 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No