Information card for entry 4104878

Structure parameters

• Formula: C15 H10 Cl N
• Calculated formula: C15 H10 Cl N
• SMILES: n1ccccc1c1c(Cl)ccc2ccccc12
• Title of publication: Palladium-Catalyzed Aromatic C-H Halogenation with Hydrogen Halides by Means of Electrochemical Oxidation
• Authors of publication: Fumitoshi Kakiuchi; Takuya Kochi; Hitoshi Mutsutani; Noboru Kobayashi; Seiya Urano; Mitsuo Sato; Shigeru Nishiyama; Takamasa Tanabe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11310 - 11311
• a: 8.182 ± 0.004 Å
• b: 15.809 ± 0.009 Å
• c: 8.773 ± 0.005 Å
• α: 90°
• β: 94.5764 ± 0.0018°
• γ: 90°
• Cell volume: 1131.2 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No