Information card for entry 4085389

Structure parameters

• Common name: complex_12
• Chemical name: [(iPr)4(POCOP)Ir(CO)(H)(H2O)]BF4
• Formula: C19 H34 B F4 Ir O4 P2
• Calculated formula: C19 H34 B F4 Ir O4 P2
• SMILES: c12c3cccc1O[P](C(C)C)(C(C)C)[IrH]2(C#[O])([OH2])[P](C(C)C)(C(C)C)O3.[B](F)(F)(F)[F-]
• Title of publication: The Importance of Steric Factors in Iridium Pincer Complexes
• Authors of publication: Goldberg, Jonathan M.; Wong, Gene W.; Brastow, Kenzie E.; Kaminsky, Werner; Goldberg, Karen I.; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 753
• a: 8.603 ± 0.0006 Å
• b: 12.1556 ± 0.0009 Å
• c: 12.7217 ± 0.0009 Å
• α: 98.823 ± 0.003°
• β: 93.861 ± 0.004°
• γ: 105.923 ± 0.003°
• Cell volume: 1255.78 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No