Information card for entry 4038370

Structure parameters

• Formula: C21 H15 F3 N3 O3 P S
• Calculated formula: C21 H15 F3 N3 O3 P S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.P1=C2N(c3c(C=C2)cccc3)c2[n+]1c1c(cc2)cccc1.N#CC
• Title of publication: Toward N,P-Doped π-Extended PAHs: A One-Pot Synthesis to Diannulated 1,4,2-Diazaphospholium Triflate Salts.
• Authors of publication: Schoemaker, Robin; Schwedtmann, Kai; Hennersdorf, Felix; Bauzá, Antonio; Frontera, Antonio; Weigand, Jan J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 7.0876 ± 0.0003 Å
• b: 12.8437 ± 0.0004 Å
• c: 13.035 ± 0.0004 Å
• α: 116.376 ± 0.003°
• β: 101.678 ± 0.003°
• γ: 96.308 ± 0.003°
• Cell volume: 1013.7 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No