Information card for entry 1573046

Structure parameters

• Formula: C63 H48 B Cl2 F20 N O P2
• Calculated formula: C63 H48 B Cl2 F20 N O P2
• SMILES: P12Oc3c(cc(cc3N1c1ccccc1[P+](c1ccccc1)(c1ccccc1)C(C2)C(C)(C)C)C(C)(C)C)C(C)(C)C.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.ClCCl
• Title of publication: Structural constraint at a P-P bond: phosphinophosphination of alkenes, alkynes, and carbonyls by a concerted mechanism.
• Authors of publication: You, Lijun; Roth, Daniel; Greb, Lutz
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1716 - 1721
• a: 10.1018 ± 0.0013 Å
• b: 31.87 ± 0.006 Å
• c: 18.321 ± 0.003 Å
• α: 90°
• β: 92.637 ± 0.015°
• γ: 90°
• Cell volume: 5892.1 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No