Information card for entry 7110527

Structure parameters

• Formula: C16 H20 F6 N2 O2
• Calculated formula: C16 H20 F6 N2 O2
• SMILES: c1c(c(cc(c1[N](C(C)(C)C)=O)C(F)(F)F)C(F)(F)F)[N](C(C)(C)C)=O
• Title of publication: Singlet‒triplet bistability in a 1,3-phenylene-based bis(aminoxyl) diradical
• Authors of publication: Rajca, Andrzej; Lu, Kan; Rajca, Suchada; Ross II, Charles R.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 13
• Pages of publication: 1249
• a: 5.849 ± 0.002 Å
• b: 31.36 ± 0.2 Å
• c: 9.436 ± 0.006 Å
• α: 90°
• β: 93.86 ± 0.0005°
• γ: 90°
• Cell volume: 1727 ± 11 ų
• Cell temperature: 50 ± 2 K
• Ambient diffraction temperature: 50 ± 2 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: 0.0696
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No