Information card for entry 4087719

Structure parameters

• Common name: 3 in manuscript
• Formula: C52 H49 O8 P2 Rh
• Calculated formula: C52 H49 O8 P2 Rh
• SMILES: [RhH]1([P]2(Oc3cccc4C5CCC(c34)c3c(O[P]41Oc1c(cc(cc1Cc1c(O4)c(cc(c1)C)C)C)C)cccc53)Oc1c(cc(cc1Cc1c(O2)c(cc(c1)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: 11.2578 ± 0.0009 Å
• b: 11.0732 ± 0.0009 Å
• c: 37.106 ± 0.003 Å
• α: 90°
• β: 94.5295 ± 0.0018°
• γ: 90°
• Cell volume: 4611.2 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No