Information card for entry 4510031

Structure parameters

• Formula: C36 H63 B Cl F4 Ir N4 O
• Calculated formula: C36 H63 B Cl F4 Ir N4 O
• SMILES: [Ir]1234(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(=C1N(C=CN1CCCC)CCCC)=C1N(C=CN1CCCC)CCCC.[B](F)(F)(F)[F-].O1CCCC1
• 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: 13.9451 ± 0.001 Å
• b: 22.7483 ± 0.0004 Å
• c: 13.5566 ± 0.0003 Å
• α: 90°
• β: 112.44 ± 0.008°
• γ: 90°
• Cell volume: 3974.9 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 8
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No