Information card for entry 4087720

Structure parameters

• Common name: 4 in manuscript
• Formula: C60 H53 O8 P2 Rh
• Calculated formula: C60 H53 O8 P2 Rh
• SMILES: [RhH]1([P]2(Oc3c(cc(cc3c3c(O[P]41Oc1c(cc(cc1c1c(O4)c(cc(c1)C)C)C)C)c(cc(c3)C)c1ccccc1)C)c1ccccc1)Oc1c(cc(cc1c1c(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: 10.857 ± 0.002 Å
• b: 15.294 ± 0.003 Å
• c: 18.873 ± 0.004 Å
• α: 112.282 ± 0.005°
• β: 101.524 ± 0.005°
• γ: 98.096 ± 0.005°
• Cell volume: 2759.1 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1452
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No