Information card for entry 1552461

Structure parameters

• Formula: C31 H51 F3 N O3 P3 S
• Calculated formula: C31 H51 F3 N O3 P3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[P+](P(P(C1CCCCC1)C1CCCCC1)c1ncccc1)(C)(C1CCCCC1)C1CCCCC1
• Title of publication: Controlled scrambling reactions to polyphosphanes via bond metathesis reactions
• Authors of publication: Schoemaker, Robin; Schwedtmann, Kai; Franconetti, Antonio; Frontera, Antonio; Hennersdorf, Felix; Weigand, Jan J.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.9026 ± 0.0004 Å
• b: 12.5147 ± 0.0003 Å
• c: 14.0376 ± 0.0004 Å
• α: 74.779 ± 0.003°
• β: 67.319 ± 0.003°
• γ: 84.62 ± 0.002°
• Cell volume: 1705.16 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0391
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No