Information card for entry 4510029

Structure parameters

• Formula: C19 H44 B2 F8 Ir N4 O2 P3
• Calculated formula: C19 H43 B2 F8 Ir N4 O2 P3
• SMILES: [IrH]1([P](C)(C)C[P]1(C)C)([P](OC)(C)C)(=C1N(C)C=CN1C)=C1N(C=CN1C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CO
• 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: 12.4567 ± 0.0004 Å
• b: 14.2413 ± 0.0005 Å
• c: 18.0693 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3205.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No