Information card for entry 4034702

Structure parameters

• Formula: C24 H18 N4 S2
• Calculated formula: C24 H18 N4 S2
• SMILES: c1(c2sc3ccccc3n(c2c(c2c1n(c1c(cccc1)s2)CC)C#N)CC)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: 5.1447 ± 0.0003 Å
• b: 9.3119 ± 0.0005 Å
• c: 10.5693 ± 0.0005 Å
• α: 80.705 ± 0.004°
• β: 79.917 ± 0.005°
• γ: 89.967 ± 0.005°
• Cell volume: 491.78 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110.15 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: 0.0773
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No