Information card for entry 4510034

Structure parameters

• Formula: C20 H45 B2 F8 Ir N4 P4
• Calculated formula: C20 H45 B2 F8 Ir N4 P4
• SMILES: [IrH]1([P](C)(C)C[P]1(C)C)([P](C)(C)CP(C)C)(=C1N(C)C=CN1C)=C1N(C)C=CN1C.[B](F)(F)(F)[F-].[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: 15.4119 ± 0.0003 Å
• b: 10.641 ± 0.0002 Å
• c: 20.2231 ± 0.0014 Å
• α: 90°
• β: 102.973 ± 0.007°
• γ: 90°
• Cell volume: 3231.9 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.1051
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No