Information card for entry 7240969

Structure parameters

• Formula: C18 H13 N4
• Calculated formula: C18 H13 N4
• Title of publication: Polymorphism in a π Stacked Blatter Radical: Structures and Magnetic Properties of 3-(Phenyl)-1-(pyrid-2-yl)-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl
• Authors of publication: Constantinides, Christos P.; Lawson, Daniel B.; Zissimou, Georgia; Berezin, Andrey; Mailman, Aaron M.; Manoli, Maria; Kourtellaris, Andreas; Leitus, Gregory; Clerac, Rodolphe; Tuononen, Heikki M.; Koutentis, Panayiotis Andreas
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 19.7893 ± 0.0009 Å
• b: 3.7682 ± 0.0001 Å
• c: 19.7322 ± 0.0008 Å
• α: 90°
• β: 114.594 ± 0.005°
• γ: 90°
• Cell volume: 1337.94 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No