Information card for entry 4026340

Structure parameters

• Formula: C33 H23 Cl3 N4 S2
• Calculated formula: C33 H23 Cl3 N4 S2
• SMILES: c1c(cc2ccc3cc(cnc3c2n1)c1c(C)cc(c2ccncc2)s1)c1c(C)cc(c2ccncc2)s1.C(Cl)(Cl)Cl
• 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: 7.3376 ± 0.0014 Å
• b: 10.669 ± 0.002 Å
• c: 20.154 ± 0.004 Å
• α: 77.835 ± 0.003°
• β: 89.54 ± 0.003°
• γ: 77.556 ± 0.003°
• Cell volume: 1504.9 ± 0.5 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: 0.1506
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No