Information card for entry 2022553

Structure parameters

• Chemical name: 1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl
• Formula: C19 H14 N3
• Calculated formula: C19 H14 N3
• SMILES: N1([N]C(=Nc2ccccc12)c1ccccc1)c1ccccc1
• Title of publication: A first-order phase transition in Blatter's radical at high pressure
• Authors of publication: Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 10.3045 ± 0.0006 Å
• b: 6.5805 ± 0.0004 Å
• c: 19.408 ± 0.002 Å
• α: 90°
• β: 99.823 ± 0.006°
• γ: 90°
• Cell volume: 1296.74 ± 0.17 ų
• Cell temperature: 270.8 K
• Ambient diffraction temperature: 270.8 K
• Number of distinct elements: 3
• 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: 0.0621
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes