Information card for entry 4088286

Structure parameters

• Formula: C58 H52 B F24 Ir N O P
• Calculated formula: C58 H52 B F24 Ir N O P
• SMILES: CC(C)(C)[P]1(C(C)(C)C)CC2=[N]([C@@H](CO2)c2ccccc2)[Ir]2341[CH]1=[CH]2CC[CH]3=[CH]4CC1.[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)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• 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: 12.6765 ± 0.0011 Å
• b: 18.1773 ± 0.0016 Å
• c: 12.9092 ± 0.0011 Å
• α: 90°
• β: 101.31 ± 0.002°
• γ: 90°
• Cell volume: 2916.8 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for all reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0249
• Weighted residual factors for all reflections included in the refinement: 0.0247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0896
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No