Information card for entry 7241296

Structure parameters

• Formula: C20 H11 F3 N3 O
• Calculated formula: C20 H11 F3 N3 O
• SMILES: c1(ccc2Oc3cccc4c3N([N]C(=N4)c3ccccc3)c2c1)C(F)(F)F
• Title of publication: UV-photoelectron spectroscopy of stable radicals: the electronic structure of planar Blatter radicals as materials for organic electronics.
• Authors of publication: Hande, Aniket A.; Darrigan, Clovis; Bartos, Paulina; Baylère, Patrick; Pietrzak, Anna; Kaszyński, Piotr; Chrostowska, Anna
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 41
• Pages of publication: 23637 - 23644
• a: 7.5809 ± 0.0002 Å
• b: 19.0996 ± 0.0002 Å
• c: 11.1263 ± 0.0003 Å
• α: 90°
• β: 104.022 ± 0.002°
• γ: 90°
• Cell volume: 1563 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No