Information card for entry 4038366

Structure parameters

• Formula: C17 H11 F3 N3 O3 P S3
• Calculated formula: C17 H11 F3 N3 O3 P S3
• SMILES: S1C2=P[n+]3c(sc4c3cccc4)N2c2c1cccc2.S(=O)(=O)([O-])C(F)(F)F.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: 8.9698 ± 0.0002 Å
• b: 9.62662 ± 0.00019 Å
• c: 11.5862 ± 0.00018 Å
• α: 93.2154 ± 0.0014°
• β: 102.334 ± 0.0017°
• γ: 90.6727 ± 0.0019°
• Cell volume: 975.54 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No