Information card for entry 7243524

Structure parameters

• Formula: C34 H15 N9
• Calculated formula: C34 H15 N9
• 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: 10.7358 ± 0.0005 Å
• b: 9.7979 ± 0.0004 Å
• c: 13.1395 ± 0.0004 Å
• α: 90°
• β: 93.928 ± 0.003°
• γ: 90°
• Cell volume: 1378.87 ± 0.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/a 1
• Hall space group symbol: -P 2ya
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1149
• 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: No
• Has Fobs: No