Information card for entry 4038376

Structure parameters

• Formula: C37 H56 F3 N6 O4 P S
• Calculated formula: C37 H56 F3 N6 O4 P S
• SMILES: P(n1nc(cc1C(C)(C)C)C(C)(C)C)(n1nc(cc1C(C)(C)C)C(C)(C)C)c1[n+](cccc1)c1ncccc1.S(=O)(=O)([O-])C(F)(F)F.O(CC)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: 17.327 ± 0.00013 Å
• b: 12.54811 ± 0.0001 Å
• c: 19.52034 ± 0.00014 Å
• α: 90°
• β: 99.518 ± 0.0007°
• γ: 90°
• Cell volume: 4185.71 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No