Information card for entry 4078576

Structure parameters

• Formula: C42 H49 Cl2 F12 Ir O P2 Sb2
• Calculated formula: C42 H49 Cl2 F12 Ir O P2 Sb2
• SMILES: [Ir]12345([P](C[C@H]([P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([O]=C(C=C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.ClCCl.[Sb](F)(F)(F)(F)(F)[F-].[Sb](F)(F)(F)([F-])(F)F
• 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: 13.1907 ± 0.0007 Å
• b: 12.8417 ± 0.0007 Å
• c: 14.1613 ± 0.0008 Å
• α: 90°
• β: 99.119 ± 0.001°
• γ: 90°
• Cell volume: 2368.5 ± 0.2 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: 0.0233
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No