Information card for entry 4038374

Structure parameters

• Formula: C9 H6 Cl2 N P
• Calculated formula: C9 H6 Cl2 N P
• SMILES: ClP(Cl)c1nc2c(cc1)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: 12.4333 ± 0.0005 Å
• b: 5.84986 ± 0.00019 Å
• c: 14.1072 ± 0.0005 Å
• α: 90°
• β: 109.657 ± 0.004°
• γ: 90°
• Cell volume: 966.26 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No