Information card for entry 4516227

Structure parameters

• Formula: C20 H13 Cl3 N2
• Calculated formula: C20 H13 Cl3 N2
• SMILES: ClC(Cl)Cl.n12c3c(nc1c1cc4c(cc1cc2)cccc4)cccc3
• Title of publication: Rhodium-Catalyzed Annulative Coupling Using Vinylene Carbonate as an Oxidizing Acetylene Surrogate
• Authors of publication: Ghosh, Koushik; Nishii, Yuji; Miura, Masahiro
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11455
• a: 13.0701 ± 0.0003 Å
• b: 12.556 ± 0.0003 Å
• c: 10.8819 ± 0.0003 Å
• α: 90°
• β: 104.883 ± 0.002°
• γ: 90°
• Cell volume: 1725.9 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No