Information card for entry 7127062

Structure parameters

• Formula: C27 H27 N O2 S
• Calculated formula: C27 H27 N O2 S
• SMILES: c12ccccc1c1c3c(c(cc4c3c(cc1)C(=O)N(C4=O)C(CC)CC)CC(C)C)S2
• Title of publication: Synthesis, characterization and use of benzothioxanthene imide based dimers.
• Authors of publication: Andrés Castán, José María; Dalinot, Clément; Dayneko, Sergey; Abad Galan, Laura; Simón Marqués, Pablo; Alévêque, Olivier; Allain, Magali; Maury, Olivier; Favereau, Ludovic; Blanchard, Philippe; Welch, Gregory C.; Cabanetos, Clément
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 70
• Pages of publication: 10131 - 10134
• a: 7.1857 ± 0.0003 Å
• b: 17.0238 ± 0.0005 Å
• c: 19.6063 ± 0.0006 Å
• α: 113.132 ± 0.003°
• β: 90.973 ± 0.003°
• γ: 96.562 ± 0.003°
• Cell volume: 2186.09 ± 0.14 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0594
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No