Information card for entry 4122379

Structure parameters

• Formula: C14 H9 F3 N3
• Calculated formula: C14 H9 F3 N3
• SMILES: C1(C(F)(F)F)=NN(c2c(cccc2)[N]1)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: 8.269 ± 0.0007 Å
• b: 8.6278 ± 0.0005 Å
• c: 9.5105 ± 0.0008 Å
• α: 79.743 ± 0.006°
• β: 67.282 ± 0.008°
• γ: 86.453 ± 0.006°
• Cell volume: 615.85 ± 0.09 ų
• Cell temperature: 99.9 ± 0.2 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: 0.0372
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No