Information card for entry 4038367

Structure parameters

• Formula: C11 H8 F7 N2 O3 P S
• Calculated formula: C11 H8 F7 N2 O3 P S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[P]1(F)(F)(F)(F)[n]2c([n+]3c1cccc3)cccc2
• 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: 8.73091 ± 0.00008 Å
• b: 7.86576 ± 0.00005 Å
• c: 11.09899 ± 0.00009 Å
• α: 90°
• β: 110.593 ± 0.001°
• γ: 90°
• Cell volume: 713.521 ± 0.011 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No