Information card for entry 4038364

Structure parameters

• Formula: C21 H22 F3 N6 O3 P S
• Calculated formula: C21 H22 F3 N6 O3 P S
• 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: 13.34132 ± 0.00011 Å
• b: 11.57043 ± 0.00008 Å
• c: 16.78264 ± 0.00015 Å
• α: 90°
• β: 112.395 ± 0.001°
• γ: 90°
• Cell volume: 2395.26 ± 0.04 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: 0.0291
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No