Information card for entry 4078577

Structure parameters

• Formula: C43 H51 Cl2 F12 Ir O P2 Sb2
• Calculated formula: C43 H51 Cl2 F12 Ir O P2 Sb2
• SMILES: [Ir]12345([O]=C(C=C)CC)([P](c6ccccc6)(c6ccccc6)[C@@H](C[P]1(c1ccccc1)c1ccccc1)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Sb](F)(F)(F)(F)(F)[F-].[Sb](F)(F)(F)(F)([F-])F.C(Cl)Cl
• Title of publication: Enantioselective Catalytic Diels‒Alder Reactions with Enones As Dienophiles
• Authors of publication: Carmona, Daniel; Viguri, Fernando; Asenjo, Ainara; Lahoz, Fernando J.; García-Orduña, Pilar; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4551
• a: 13.132 ± 0.004 Å
• b: 13.166 ± 0.004 Å
• c: 14.039 ± 0.005 Å
• α: 90°
• β: 96.429 ± 0.005°
• γ: 90°
• Cell volume: 2412 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1221
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No