Information card for entry 7059895

Structure parameters

• Formula: C14 H9 Br N4
• Calculated formula: C14 H9 Br N4
• SMILES: Brc1ccccc1c1nnc(nn1)c1ccccc1
• Title of publication: Synthesis and structural characterisation of bulky heptaaromatic (hetero)aryl o-substituted s-aryltetrazines
• Authors of publication: Mboyi, Clève D.; Daher, Ahmad; Khirzada, Neelab; Devillers, Charles H.; Cattey, Hélène; Fleurat-Lessard, Paul; Roger, Julien; Hierso, Jean-Cyrille
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 15235 - 15243
• a: 12.5112 ± 0.001 Å
• b: 7.3614 ± 0.0006 Å
• c: 14.092 ± 0.0012 Å
• α: 90°
• β: 107.653 ± 0.002°
• γ: 90°
• Cell volume: 1236.76 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No