Information card for entry 4085144

Structure parameters

• Formula: C25 H27 B F4 I2 Ir N5 O2
• Calculated formula: C25 H27 B F4 I2 Ir N5 O2
• SMILES: [Ir]12(I)(I)(=C3N(C=CN3CC[O]1c1ccccc1)CN1C=2N(C=C1)CCOc1ccccc1)[N]#CC.[B](F)(F)(F)[F-]
• Title of publication: Hydrolysis and Methanolysis of Silanes Catalyzed by Iridium(III) Bis-N-Heterocyclic Carbene Complexes: Influence of the Wingtip Groups
• Authors of publication: Aliaga-Lavrijsen, Mélanie; Iglesias, Manuel; Cebollada, Andrea; Garcés, Karin; Garc\?ía, Nestor; Sanz Miguel, Pablo J.; Fernández-Alvarez, Francisco J.; Pérez-Torrente, Jesús J.; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2378
• a: 15.841 ± 0.012 Å
• b: 12.668 ± 0.009 Å
• c: 16.196 ± 0.012 Å
• α: 90°
• β: 116.078 ± 0.008°
• γ: 90°
• Cell volume: 2919 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No