Information card for entry 7112690

Structure parameters

• Formula: C88 H128 B2 N4 S4
• Calculated formula: C88 H128 B2 N4 S4
• SMILES: [B](c1c(C)cc(cc1C)C)(c1c(cc(cc1C)C)C)(c1cc(sc1c1sc(cc1)C)c1sc(c([B](c2c(cc(cc2C)C)C)(c2c(cc(cc2C)C)C)C#N)c1)c1sc(cc1)C)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Turn-on fluorescence response upon anion binding to dimesitylboryl-functionalized quaterthiophene.
• Authors of publication: Li, Haiyan; Lalancette, Roger A.; Jäkle, Frieder
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 33
• Pages of publication: 9378 - 9380
• a: 11.6855 ± 0.0003 Å
• b: 12.0398 ± 0.0003 Å
• c: 16.0851 ± 0.0005 Å
• α: 78.46 ± 0.002°
• β: 74.957 ± 0.002°
• γ: 70.046 ± 0.002°
• Cell volume: 2038.73 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No