Information card for entry 7243525

Structure parameters

• Formula: C77 H76 N10 O4 S2
• Calculated formula: C77 H76 N10 O4 S2
• 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: 12.2334 ± 0.001 Å
• b: 16.0882 ± 0.0015 Å
• c: 18.7919 ± 0.0016 Å
• α: 107.984 ± 0.003°
• β: 97.849 ± 0.003°
• γ: 90.566 ± 0.003°
• Cell volume: 3479.5 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0804
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No