Information card for entry 4085390

Structure parameters

• Common name: complex_13
• Chemical name: [(tBu)4(POCOP)Ir(CO)2(H)]BF4
• Formula: C25 H42 B Cl2 F4 Ir O4 P2
• Calculated formula: C25 H42 B Cl2 F4 Ir O4 P2
• 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: 11.313 ± 0.002 Å
• b: 20.531 ± 0.004 Å
• c: 14.041 ± 0.002 Å
• α: 90°
• β: 105.506 ± 0.008°
• γ: 90°
• Cell volume: 3142.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0169
• Residual factor for significantly intense reflections: 0.0147
• Weighted residual factors for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No