Information card for entry 7108330

Structure parameters

• Formula: C16 H26 B F4 I2 Ir N4 O3
• Calculated formula: C16 H26 B F4 I2 Ir N4 O3
• SMILES: [Ir]123(I)(I)=C4N(C=CN4CC[O]2C)CN2C=1N(C=C2)CC[O]3C.[B](F)(F)(F)[F-].O=C(C)C
• Title of publication: A synthon for a 14-electron Ir(III) species: catalyst for highly selective beta-(Z) hydrosilylation of terminal alkynes
• Authors of publication: Manuel Iglesias; Maria Perez-Nicolas; Pablo J. Sanz Miguel; Victor Polo; Francisco J. Fernandez-Alvarez; Jesus J. Perez-Torrente; Luis A. Oro
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9480
• a: 19.555 ± 0.0014 Å
• b: 10.6594 ± 0.0008 Å
• c: 11.3757 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2371.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No