Information card for entry 1545450

Structure parameters

• Formula: C16 H13 Br F N3
• Calculated formula: C16 H13 Br F N3
• SMILES: Brc1cc(F)c(C)cc1c1nnn(c1)Cc1ccccc1
• Title of publication: Selective C(sp(2))-H Halogenation of "Click" 4-Aryl-1,2,3-triazoles.
• Authors of publication: Goitia, Asier; Gómez-Bengoa, Enrique; Correa, Arkaitz
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 962 - 965
• a: 9.9538 ± 0.0006 Å
• b: 11.0301 ± 0.0008 Å
• c: 15.5083 ± 0.0009 Å
• α: 78.631 ± 0.005°
• β: 74.036 ± 0.005°
• γ: 64.658 ± 0.006°
• Cell volume: 1473.29 ± 0.18 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No