Information card for entry 4064331

Structure parameters

• Formula: C26 H20 Cl O2 P
• Calculated formula: C26 H20 Cl O2 P
• SMILES: C1(C(c2ccccc2)(c2ccccc2)OP(Cl)O1)(c1ccccc1)c1ccccc1
• Title of publication: A New Diphosphite Promoting Highly Regioselective Rhodium-Catalyzed Hydroformylation
• Authors of publication: Selent, Detlef; Franke, Robert; Kubis, Christoph; Spannenberg, Anke; Baumann, Wolfgang; Kreidler, Burkard; Börner, Armin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4509
• a: 12.8071 ± 0.0003 Å
• b: 16.2825 ± 0.0003 Å
• c: 19.7307 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4114.47 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No