Information card for entry 7128183

Structure parameters

• Chemical name: Thiophosphonium salt
• Formula: C88 H88 B Cl4 F24 N6 P S
• Calculated formula: C88 H88 B Cl4 F24 N6 P S
• SMILES: S=P(=Nc1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.ClCCl.ClCCl
• Title of publication: Lewis base-free thiophosphonium ion: a cationic sulfur atom transfer reagent.
• Authors of publication: Löwe, Pawel; Witteler, Tim; Dielmann, Fabian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 41
• Pages of publication: 5043 - 5046
• a: 12.5476 ± 0.0003 Å
• b: 18.3022 ± 0.0004 Å
• c: 20.615 ± 0.0005 Å
• α: 83.0761 ± 0.0013°
• β: 77.4361 ± 0.0013°
• γ: 79.336 ± 0.0012°
• Cell volume: 4525.1 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No