Information card for entry 1573053

Structure parameters

• Formula: C64 H42 B F20 N O2 P2
• Calculated formula: C64 H42 B F20 N O2 P2
• SMILES: 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(c1F)F.O1c2c(N3c4ccccc4[P+](c4ccccc4)(c4ccccc4)C(OP13)(C)c1ccccc1)cc(cc2C(C)(C)C)C(C)(C)C
• 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: 50.046 ± 0.015 Å
• b: 10.705 ± 0.004 Å
• c: 27.527 ± 0.008 Å
• α: 90°
• β: 123.266 ± 0.007°
• γ: 90°
• Cell volume: 12331 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No