Information card for entry 1518389

Structure parameters

• Chemical name: (E,E)-2,6-Bis{2-[4-(N,N-diphenylamino)phenyl]ethenyl}benzo[1,2-d:4,5-d'] bisthiazole
• Formula: C50 H36 Cl6 N4 S2
• Calculated formula: C50 H36 Cl6 N4 S2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.s1c(nc2c1cc1nc(sc1c2)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: Quadrupolar benzobisthiazole-cored arylamines as highly efficient two-photon absorbing fluorophores.
• Authors of publication: Hrobárik, Peter; Hrobáriková, Veronika; Semak, Vladislav; Kasák, Peter; Rakovský, Erik; Polyzos, Ioannis; Fakis, Mihalis; Persephonis, Peter
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6358 - 6361
• a: 9.7874 ± 0.0005 Å
• b: 11.8977 ± 0.0006 Å
• c: 22.0108 ± 0.0011 Å
• α: 101.686 ± 0.004°
• β: 91.082 ± 0.004°
• γ: 107.507 ± 0.005°
• Cell volume: 2385 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1151
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2475
• Weighted residual factors for all reflections included in the refinement: 0.2687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No