Information card for entry 4508371

Structure parameters

• Formula: C55 H52 B F24 Ir O3 P2
• Calculated formula: C55 H52 B F24 Ir O3 P2
• SMILES: c12c3cccc1O[P](C(C)(C)C)(C(C)(C)C)[IrH]2(C#[O])[P](C(C)(C)C)(C(C)(C)C)O3.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Partial Deoxygenation of Glycerol Catalyzed by Iridium Pincer Complexes
• Authors of publication: Lao, David B.; Owens, Alisa C. E.; Heinekey, D. Michael; Goldberg, Karen I.
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2391
• a: 16.707 ± 0.002 Å
• b: 18.088 ± 0.002 Å
• c: 39.933 ± 0.005 Å
• α: 90°
• β: 96.48 ± 0.01°
• γ: 90°
• Cell volume: 11991 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No