Information card for entry 1573052

Structure parameters

• Formula: C63 H40 B F20 N O2 P2
• Calculated formula: C63 H40 B F20 N O2 P2
• SMILES: c12c(cc(cc1N1c3ccccc3[P+](c3ccccc3)(c3ccccc3)C(OP1O2)c1ccccc1)C(C)(C)C)C(C)(C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)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: 11.884 ± 0.003 Å
• b: 16.729 ± 0.004 Å
• c: 31.882 ± 0.007 Å
• α: 90°
• β: 96.442 ± 0.009°
• γ: 90°
• Cell volume: 6298 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No