Information card for entry 4034703

Structure parameters

• Formula: C20 H11 F N4 O2
• Calculated formula: C20 H11 F N4 O2
• SMILES: Fc1c(c2Oc3c(Nc2c(c1Oc1c(N)cccc1)C#N)cccc3)C#N
• Title of publication: Synthesis of Emissive Heteroacene Derivatives via Nucleophilic Aromatic Substitution.
• Authors of publication: Hiscock, Lana K.; Yao, Chengzhang; Skene, William G.; Dawe, Louise N.; Maly, Kenneth Edward
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 4.5752 ± 0.0012 Å
• b: 22.619 ± 0.006 Å
• c: 15.627 ± 0.005 Å
• α: 90°
• β: 96.157 ± 0.01°
• γ: 90°
• Cell volume: 1607.9 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No