Information card for entry 4070888

Structure parameters

• Formula: C27 H40 Br Ir N2
• Calculated formula: C27 H40 Br Ir N2
• SMILES: Br[Ir]123(=C4N5C(CN4Cc4c(c(c(c(c4C)C)C)C)C)CCCC5)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Annulated N-Heterocyclic Carbene Ligands Derived from 2-Methylaminopiperidine: Their Complexes and Catalytic Applications
• Authors of publication: Türkmen, Hayati; Pape, Tania; Hahn, F. Ekkehardt; Çetinkaya, Bekir
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 571
• a: 17.867 ± 0.002 Å
• b: 8.7314 ± 0.001 Å
• c: 15.9881 ± 0.0019 Å
• α: 90°
• β: 96.694 ± 0.002°
• γ: 90°
• Cell volume: 2477.2 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No