Information card for entry 4122377

Structure parameters

• Formula: C14 H9 F3 N3
• Calculated formula: C14 H9 F3 N3
• SMILES: FC(F)(F)C1=NN(c2c([N]1)cccc2)c1ccccc1
• Title of publication: A Magnetostructural Investigation of an Abrupt Spin Transition for 1-Phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl.
• Authors of publication: Constantinides, Christos P.; Berezin, Andrey A.; Zissimou, Georgia A.; Manoli, Maria; Leitus, Gregory M.; Bendikov, Michael; Probert, Michael R.; Rawson, Jeremy M.; Koutentis, Panayiotis A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 11906
• a: 8.2531 ± 0.0004 Å
• b: 8.6096 ± 0.0004 Å
• c: 9.5178 ± 0.0004 Å
• α: 79.778 ± 0.002°
• β: 67.137 ± 0.002°
• γ: 86.49 ± 0.002°
• Cell volume: 613.25 ± 0.05 ų
• Cell temperature: 75 K
• Ambient diffraction temperature: 75 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: 0.0429
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No