Information card for entry 7121295

Structure parameters

• Formula: C14 H9 Br Cl N3
• Calculated formula: C14 H9 Br Cl N3
• SMILES: Brc1cccc(n2nncc2c2ccc(Cl)cc2)c1
• Title of publication: Copper-catalyzed decarboxylative regioselective synthesis of 1,5-disubstituted 1,2,3-triazoles.
• Authors of publication: Kumar, Navaneet; Ansari, Mohd Yeshab; Kant, Ruchir; Kumar, Atul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 21
• Pages of publication: 2627 - 2630
• a: 7.656 ± 0.002 Å
• b: 9.85 ± 0.003 Å
• c: 18.33 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1382.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No