Information card for entry 7035594

Structure parameters

• Formula: C35 H35 Cl2 F3 Fe P2 Pt
• Calculated formula: C35 H35 Cl2 F3 Fe P2 Pt
• SMILES: [Pt]1(Cl)(Cl)[P@@]([c]23[c]4([Fe]56789%102([cH]3[cH]5[cH]46)[cH]2[cH]7[cH]8[cH]9[cH]%102)[C@H]([P]1(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)C)(c1ccccc1)C(F)(F)F
• Title of publication: P-Trifluoromethyl ligands derived from Josiphos in the Ir-catalysed hydrogenation of 3,4-dihydroisoquinoline hydrochlorides.
• Authors of publication: Schwenk, R.; Togni, A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19566 - 19575
• a: 9.7934 ± 0.0002 Å
• b: 17.1179 ± 0.0004 Å
• c: 19.1737 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3214.33 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0156
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No