Information card for entry 7106081

Structure parameters

• Formula: C21 H16 N3
• Calculated formula: C21 H16 N3
• 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: 26.247 ± 0.006 Å
• b: 4.9783 ± 0.0011 Å
• c: 26.853 ± 0.006 Å
• α: 90°
• β: 113.635 ± 0.004°
• γ: 90°
• Cell volume: 3214.4 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No