Information card for entry 7133983

Structure parameters

• Chemical name: bis(4-(4-bromophenyl)-1H-1,2,3-triazol-1-yl)difluoromethane
• Formula: C17 H10 Br2 F2 N6
• Calculated formula: C17 H10 Br2 F2 N6
• SMILES: Brc1ccc(c2nnn(c2)C(F)(F)n2nnc(c3ccc(Br)cc3)c2)cc1
• Title of publication: From boom to bloom: synthesis of diazidodifluoromethane, its stability and applicability in the 'click' reaction.
• Authors of publication: Ziabko, Mykyta; Suikov, Sergeii; Filgas, Josef; Slavíček, Petr; Gazdurová, Michaela; Bednárová, Lucie; Matyáš, Robert; Klepetářová, Blanka; David, Tomáš; Beier, Petr
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 5
• Pages of publication: 885 - 888
• a: 4.6371 ± 0.001 Å
• b: 33.771 ± 0.007 Å
• c: 5.6015 ± 0.0012 Å
• α: 90°
• β: 96.286 ± 0.006°
• γ: 90°
• Cell volume: 871.9 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.16
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0839
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No