Information card for entry 7131871

Structure parameters

• Formula: C24 H17 Cl N2
• Calculated formula: C24 H17 Cl N2
• SMILES: Clc1nc(c2c3c([nH]c2c2ccccc2)cccc3C)c2c(cccc2)c1
• 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: 15.0202 ± 0.0006 Å
• b: 7.3714 ± 0.0003 Å
• c: 16.619 ± 0.0006 Å
• α: 90°
• β: 99.321 ± 0.003°
• γ: 90°
• Cell volume: 1815.76 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0797
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No