Information card for entry 4026343

Structure parameters

• Formula: C19 H16 N4 O2 S
• Calculated formula: C19 H16 N4 O2 S
• SMILES: c1ccc2ccc3cc(cnc3c2n1)c1ccc(n2ccnc2)s1.O.O
• Title of publication: Linear Heterocyclic Aromatic Fluorescence Compounds Having Various Donor-Acceptor Spacers Prepared by the Combination of Carbon-Carbon Bond and Carbon-Nitrogen Bond Cross-Coupling Reactions
• Authors of publication: Bin Hu; Shu-Jun Fu; Feng Xu; Tao Tao; Hao-Yu Zhu; Kou-Sen Cao; Wei Huang; Xiao-Zeng You
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4444 - 4456
• a: 14.1891 ± 0.0013 Å
• b: 14.4246 ± 0.0014 Å
• c: 17.759 ± 0.0017 Å
• α: 76.417 ± 0.001°
• β: 84.655 ± 0.001°
• γ: 76.239 ± 0.001°
• Cell volume: 3429 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No