Information card for entry 4065500

Structure parameters

• Formula: C59 H79 F12 Ir O P2 Sb2
• Calculated formula: C47 H51 F12 Ir O P2 Sb2
• SMILES: [Ir]12345([P](c6ccccc6)(c6ccccc6)[C@@H](C[P]1(c1ccccc1)c1ccccc1)Cc1ccccc1)([O]=CC(=C)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-]
• Title of publication: Enantioselective Catalysts for the Diels‒Alder Reaction between Methacrolein and Cyclopentadiene Based on the Chiral Fragment (η5-C5Me5)M(chiral diphosphane) (M = Rh, Ir)
• Authors of publication: Carmona, Daniel; Viguri, Fernando; Asenjo, Ainara; Lamata, M. Pilar; Lahoz, Fernando; Garc\?ía-Orduña, Pilar; Oro, L. A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6661
• a: 11.1076 ± 0.0003 Å
• b: 15.9002 ± 0.0007 Å
• c: 30.768 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5434 ± 0.3 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: 0.0841
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No