Information card for entry 4026338

Structure parameters

• Formula: C23 H15 Br2 Cl3 N2 S2
• Calculated formula: C23 H15 Br2 Cl3 N2 S2
• SMILES: Brc1cc(c(c2cnc3c(c2)ccc2cc(cnc32)c2c(cc(Br)s2)C)s1)C.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: 8.0338 ± 0.0014 Å
• b: 10.95 ± 0.0019 Å
• c: 14.898 ± 0.003 Å
• α: 94.525 ± 0.002°
• β: 99.489 ± 0.001°
• γ: 103.592 ± 0.002°
• Cell volume: 1246.9 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No