Information card for entry 4026347

Structure parameters

• Formula: C18 H12 Br2 S4
• Calculated formula: C18 H12 Br2 S4
• SMILES: c1(cc(C)c(c2ccc(c3ccc(c4c(cc(s4)Br)C)s3)s2)s1)Br
• 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: 6.9905 ± 0.0016 Å
• b: 10.659 ± 0.003 Å
• c: 13.335 ± 0.003 Å
• α: 90°
• β: 108.125 ± 0.003°
• γ: 90°
• Cell volume: 944.3 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No