Information card for entry 7132189

Structure parameters

• Formula: C13 H10 Cl N
• Calculated formula: C13 H10 Cl N
• SMILES: Clc1cc(/C=C/c2ccncc2)ccc1
• 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: 3.9947 ± 0.0002 Å
• b: 13.9322 ± 0.0005 Å
• c: 9.8346 ± 0.0004 Å
• α: 90°
• β: 100.133 ± 0.004°
• γ: 90°
• Cell volume: 538.81 ± 0.04 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No