Information card for entry 7233012

Structure parameters

• Chemical name: 1-Phenyl-3,7-bis(trifluoromethyl)-1,4-dihydro-1,2,4-benzotriazin-4-yl
• Formula: C15 H8 F6 N3
• Calculated formula: C15 H8 F6 N3
• Title of publication: Ferromagnetic interactions in a 1D Heisenberg linear chain of 1-phenyl-3,7-bis(trifluoromethyl)-1,4-dihydro-1,2,4-benzotriazin-4-yls
• Authors of publication: Constantinides, Christos P.; Lawson, Daniel B.; Berezin, Andrey A.; Zissimou, Georgia A.; Manoli, Maria; Leitus, Gregory M.; Koutentis, Panayiotis A.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 31
• Pages of publication: 4599
• a: 4.8756 ± 0.001 Å
• b: 9.889 ± 0.002 Å
• c: 14.245 ± 0.003 Å
• α: 85.77 ± 0.03°
• β: 88.56 ± 0.03°
• γ: 80.94 ± 0.03°
• Cell volume: 676.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.1359
• Weighted residual factors for significantly intense reflections: 0.401
• Weighted residual factors for all reflections included in the refinement: 0.4092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No