Information card for entry 4078971

Structure parameters

• Formula: C119 H122 B22 F12 O7 P4 Rh2 S2
• Calculated formula: C119 H122 B22 F12 O7 P4 Rh2 S2
• Title of publication: Intermolecular Alkyne Hydroacylation. Mechanistic Insight from the Isolation of the Vinyl Intermediate That Precedes Reductive Elimination
• Authors of publication: Pawley, Rebekah J.; Huertos, Miguel A.; Lloyd-Jones, Guy C.; Weller, Andrew S.; Willis, Michael C.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5650
• a: 39.9424 ± 0.0002 Å
• b: 15.1952 ± 0.0001 Å
• c: 26.721 ± 0.0002 Å
• α: 90°
• β: 130.985 ± 0.0004°
• γ: 90°
• Cell volume: 12242.5 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No