Information card for entry 7109374

Structure parameters

• Formula: C25 H40 Cl F6 Ir N3 P
• Calculated formula: C25 H40 Cl F6 Ir N3 P
• SMILES: [Ir]123(Cl)([CH]4=[CH]1CC[CH]2=[CH]3CC4)=C1N(CC(C)(C)C)c2[n+](cccc2N1CC(C)(C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tuning the electronic properties of an N-heterocyclic carbene by charge and mesomeric effects
• Authors of publication: Hannes Buhl; Christian Ganter
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5417
• a: 11.8317 ± 0.0019 Å
• b: 11.9035 ± 0.0019 Å
• c: 20.77 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2925.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.0405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No