Information card for entry 7023298

Structure parameters

• Formula: C76 H51 B F24 Ir N2 P
• Calculated formula: C76 H51 B F24 Ir N2 P
• SMILES: [Ir]1234([P](c5c(c6c(N7C=1N(C)C=C7)ccc1ccccc61)c1c(cc5)cccc1)(c1ccccc1)c1ccccc1)[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 of iridium and rhodium complexes with new chiral phosphine-NHC ligands based on 1,1'-binaphthyl framework and their application in asymmetric hydrogenation.
• Authors of publication: Gu, Peng; Zhang, Jun; Xu, Qin; Shi, Min
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13599 - 13606
• a: 17.469 ± 0.0012 Å
• b: 19.7716 ± 0.0014 Å
• c: 19.8753 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6864.7 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No