Information card for entry 4075164

Structure parameters

• Formula: C16 H26 I Ir N6
• Calculated formula: C16 H26 I Ir N6
• SMILES: [Ir]123(=C4N(C=NN4C)C)(=C4N(C=NN4C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.[I-]
• Title of publication: N-Heterocyclic Carbenes: Synthesis, Structures, and Electronic Ligand Properties†,‡
• Authors of publication: Herrmann, Wolfgang A.; Schütz, Jan; Frey, Guido D.; Herdtweck, Eberhardt
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2437
• a: 29.051 ± 0.0002 Å
• b: 10.0355 ± 0.0001 Å
• c: 28.0782 ± 0.0002 Å
• α: 90°
• β: 92.2956 ± 0.0002°
• γ: 90°
• Cell volume: 8179.39 ± 0.11 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No