Information card for entry 7700880

Structure parameters

• Formula: C19 H12 F3 N4
• Calculated formula: C19 H12 F3 N4
• Title of publication: Probing through-space and through-bond magnetic exchange couplings in a new benzotriazinyl radical and its metal complexes.
• Authors of publication: Nasani, Rajendar; Sidharth, Thulaseedharan Nair Sailaja; Roy, Subhadip; Mondal, Arpan; Rawson, Jeremy M.; Konar, Sanjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 37
• Pages of publication: 14189 - 14200
• a: 7.5072 ± 0.0005 Å
• b: 10.1625 ± 0.0005 Å
• c: 11.5906 ± 0.0008 Å
• α: 70.372 ± 0.003°
• β: 79.685 ± 0.003°
• γ: 71.518 ± 0.003°
• Cell volume: 787.32 ± 0.09 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140.01 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: 0.0743
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No