Information card for entry 4038378

Structure parameters

• Formula: C41 H30 F3 N6 O3 P S
• Calculated formula: C41 H30 F3 N6 O3 P S
• SMILES: P(n1nc(cc1c1ccccc1)c1ccccc1)(n1nc(cc1c1ccccc1)c1ccccc1)c1[n+](cccc1)c1ncccc1.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.79642 ± 0.0001 Å
• b: 19.3254 ± 0.0002 Å
• c: 42.267 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7185.15 ± 0.15 ų
• Cell temperature: 99.99 ± 0.18 K
• Ambient diffraction temperature: 99.99 ± 0.18 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No