Information card for entry 4026342

Structure parameters

• Formula: C20 H15 F6 N4 P S
• Calculated formula: C20 H15 F6 N4 P S
• SMILES: c1ccc2ccc3cc(cnc3c2n1)c1c(cc(n2cc[nH+]c2)s1)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 8.163 ± 0.008 Å
• b: 11.131 ± 0.011 Å
• c: 11.562 ± 0.011 Å
• α: 88.605 ± 0.014°
• β: 77.241 ± 0.016°
• γ: 78.707 ± 0.015°
• Cell volume: 1004.6 ± 1.7 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: 0.1013
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No