Information card for entry 7131872

Structure parameters

• Formula: C23 H14 Cl2 N2
• Calculated formula: C23 H14 Cl2 N2
• SMILES: Clc1nc2c(c(c3c([nH]c4c3cccc4)c3ccccc3)c1)ccc(Cl)c2
• 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: 9.3919 ± 0.0005 Å
• b: 10.1672 ± 0.0005 Å
• c: 10.7498 ± 0.0005 Å
• α: 84.887 ± 0.004°
• β: 64.323 ± 0.005°
• γ: 82.321 ± 0.004°
• Cell volume: 916.27 ± 0.09 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: 0.0402
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No