Information card for entry 4087721

Structure parameters

• Common name: 5 in manuscript
• Formula: C67 H66 O11 P3 Rh
• Calculated formula: C67 H66 O11 P3 Rh
• SMILES: [Rh]1([P]2(Oc3c(cc(cc3Cc3c(O[P]41Oc1c(cc(cc1c1c(O4)c(cc(c1)C)C)C)C)c(cc(c3)C)C)C)C)Oc1c(cc(cc1c1c(O2)c(cc(c1)C)C)C)C)(P1(=O)Oc2c(cc(cc2c2c(O1)c(cc(c2)C)C)C)C)(C#[O])C#[O]
• Title of publication: Synthesis of Adipic Aldehyde by n-Selective Hydroformylation of 4-Pentenal
• Authors of publication: Mormul, Jaroslaw; Mulzer, Michael; Rosendahl, Tobias; Rominger, Frank; Limbach, Michael; Hofmann, Peter
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 4102
• a: 34.2356 ± 0.0016 Å
• b: 13.9198 ± 0.0007 Å
• c: 31.1781 ± 0.0016 Å
• α: 90°
• β: 119.098 ± 0.0013°
• γ: 90°
• Cell volume: 12982.8 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No