Information card for entry 7243523

Structure parameters

• Formula: C84 H54 N16 O6 S3
• Calculated formula: C84 H54 N16 O6 S3
• Title of publication: Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido 1,1,4,4-Tetracyanobutadienes
• Authors of publication: Ripoche, Nicolas; Betou, Marie; Philippe, Clotilde; Trolez, Yann; Mongin, Olivier; Dudek, Marta; Pokladek, Ziemowit; Matczyszyn, Katarzyna; Samoc, Marek; Sahnoune, Hiba; Halet, Jean-François; Roisnel, Thierry; Toupet, Loic; Cordier, Marie; Moxey, Graeme; Humphrey, Mark G.; Paul, Frédéric
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 21.023 ± 0.002 Å
• b: 21.023 Å
• c: 30.595 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11710.4 ± 1.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No