Information card for entry 7106082

Structure parameters

• Chemical name: 1-(4-bromophenyl)-3-(3-vinylphenyl)-1,2,4-benzotriazin-4(1H)-yl radical
• Formula: C21 H15 Br N3
• Calculated formula: C21 H15 Br N3
• SMILES: Brc1ccc(N2[N]C(=Nc3ccccc23)c2cc(ccc2)C=C)cc1
• Title of publication: Ferromagnetic Spin-Delocalized Electron Donors for Multifunctional Materials: p-Conjugated Benzotriazinyl Radicals
• Authors of publication: Bin Yan; Jordan Cramen; Robert McDonald; Natia L. Frank
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3201
• a: 16.5376 ± 0.0018 Å
• b: 13.7569 ± 0.0015 Å
• c: 22.82 ± 0.003 Å
• α: 90°
• β: 93.7888 ± 0.0018°
• γ: 90°
• Cell volume: 5180.3 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No