Information card for entry 7131869

Structure parameters

• Formula: C24 H17 Cl N2
• Calculated formula: C24 H17 Cl N2
• SMILES: Clc1nc(c2c(c1)cccc2)c1c2c(n(c1c1ccccc1)C)cccc2
• Title of publication: A transition metal- and photosensitizer-free approach for site-selective (hetero)arylation of polychlorinated heteroarenes
• Authors of publication: Cheng, Xiuliang; He, Yuhang; Song, Silin; Lin, Yu-Mei; Gong, Lei
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 9.2175 ± 0.0006 Å
• b: 10.4599 ± 0.0007 Å
• c: 10.9144 ± 0.0007 Å
• α: 97.41 ± 0.005°
• β: 109.977 ± 0.006°
• γ: 103.615 ± 0.005°
• Cell volume: 935.6 ± 0.12 ų
• Cell temperature: 233.01 ± 0.1 K
• Ambient diffraction temperature: 233.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No