Information card for entry 1573047

Structure parameters

• Formula: C65 H42 B F20 N O P2
• Calculated formula: C65 H42 B F20 N O P2
• SMILES: [P+]1(c2ccccc2)(c2c(N3P(Oc4c(cc(cc34)C(C)(C)C)C(C)(C)C)C(=C1c1ccccc1)C)cccc2)c1ccccc1.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
• 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: 13.124 ± 0.008 Å
• b: 16.183 ± 0.014 Å
• c: 17.493 ± 0.013 Å
• α: 110.67 ± 0.03°
• β: 95.58 ± 0.02°
• γ: 113.696 ± 0.018°
• Cell volume: 3057 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No