Information card for entry 4510030

Structure parameters

• Formula: C15 H21 B Cl F4 Ir N4
• Calculated formula: C15 H21 B Cl F4 Ir N4
• SMILES: Cl[Ir]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(=C1N(C)C=CN1C)=C1N(C)C=CN1C.[B](F)(F)(F)[F-]
• Title of publication: Catalyst Activation by Loss of Cyclopentadienyl Ligands in Hydrogen Transfer Catalysis with Cp*IrIIIComplexes
• Authors of publication: Campos, Jesús; Hintermair, Ulrich; Brewster, Timothy P.; Takase, Michael K.; Crabtree, Robert H.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 973
• a: 8.4218 ± 0.0004 Å
• b: 10.3619 ± 0.0004 Å
• c: 10.7421 ± 0.0008 Å
• α: 90°
• β: 102.256 ± 0.007°
• γ: 90°
• Cell volume: 916.05 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No