Information card for entry 4088285

Structure parameters

• Formula: C70 H65 B F24 Ir N3 O
• Calculated formula: C70 H65 B F24 Ir N3 O
• Title of publication: Synthesis, NMR, and X-ray Studies of Iridium Dihydride C,N and N,P Ligand Complexes
• Authors of publication: Gruber, Stefan
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 5
• Pages of publication: 699
• a: 12.3276 ± 0.0009 Å
• b: 13.6052 ± 0.0011 Å
• c: 20.4293 ± 0.0016 Å
• α: 93.485 ± 0.004°
• β: 99.956 ± 0.004°
• γ: 96.649 ± 0.004°
• Cell volume: 3340.6 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No