Information card for entry 7132185

Structure parameters

• Formula: C13 H9 Cl2 N
• Calculated formula: C13 H9 Cl2 N
• SMILES: c1nccc(/C=C/c2cc(Cl)cc(Cl)c2)c1
• Title of publication: Exploiting benzilic acid as a modular template: controlling photoreactivity and solid to liquid transition during photodimerization.
• Authors of publication: Ahsan, Mollah Rohan; Singh, Lavanya; Varma, Harshit; Mukherjee, Arijit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 3.8714 ± 0.0001 Å
• b: 11.4217 ± 0.0003 Å
• c: 26.3704 ± 0.0006 Å
• α: 90°
• β: 89.998 ± 0.002°
• γ: 90°
• Cell volume: 1166.05 ± 0.05 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0511
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No