Information card for entry 7132190

Structure parameters

• Formula: C13 H10 Br N
• Calculated formula: C13 H10 Br N
• SMILES: Brc1cccc(c1)/C=C/c1ccncc1
• 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: 7.3605 ± 0.0004 Å
• b: 12.2746 ± 0.0004 Å
• c: 12.3726 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1117.83 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No