Information card for entry 4038368

Structure parameters

• Formula: C27 H16 F3 N2 O3 P S
• Calculated formula: C27 H16 F3 N2 O3 P S
• SMILES: P1=C2N(c3c(c4c2cccc4)cccc3)c2[n+]1c1c(c3c2cccc3)cccc1.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: 17.552 ± 0.0002 Å
• b: 8.75829 ± 0.00009 Å
• c: 16.02248 ± 0.00019 Å
• α: 90°
• β: 113.469 ± 0.0014°
• γ: 90°
• Cell volume: 2259.3 ± 0.05 ų
• Cell temperature: 99.99 ± 0.17 K
• Ambient diffraction temperature: 99.99 ± 0.17 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No