Information card for entry 4034699

Structure parameters

• Formula: C20 H8 N2 O4
• Calculated formula: C20 H8 N2 O4
• SMILES: O1c2c(c3Oc4c(Oc3c(c2Oc2c1cccc2)C#N)cccc4)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: 7.1537 ± 0.0001 Å
• b: 19.3801 ± 0.0003 Å
• c: 20.9999 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2911.41 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.363
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No