Information card for entry 7710793

Structure parameters

• Formula: C27 H30 Cl Ir N P
• Calculated formula: C27 H30 Cl Ir N P
• SMILES: [Ir]123(Cl)([P](c4ccccc4)(c4ccccc4)Nc4ccc(cc4)C)[CH]4CC[CH]1=[CH]2CC[CH]3=4
• Title of publication: Cyclometalated iridium complexes based on monodentate aminophosphanes
• Authors of publication: Palmese, Marco; Pérez-Torrente, Jesús J.; Passarelli, Vincenzo
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 18.6429 ± 0.0017 Å
• b: 10.8746 ± 0.001 Å
• c: 12.3111 ± 0.0011 Å
• α: 90°
• β: 104.919 ± 0.001°
• γ: 90°
• Cell volume: 2411.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.037
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No