Information card for entry 3000409

Structure parameters

• Formula: C55 H48 N2 O3 S6
• Calculated formula: C55 H48 N2 O3 S6
• Title of publication: Light-Responsive Oligothiophenes Incorporating Phothocromic Torsional Switches
• Authors of publication: Augustina Jozeliūnaitė; Aiman Rahmanudin; Emilie Baudat; Saulius Gražulis; Kevin Sivula; Daniele Fazzi; Edvinas Orentas; Giuseppe Sforazzini
• Journal of publication: Chemistry – A European Journal
• Year of publication: 2022
• a: 16.1211 ± 0.0011 Å
• b: 24.605 ± 0.0017 Å
• c: 27.4779 ± 0.0019 Å
• α: 90 ± 0.004°
• β: 106.823 ± 0.004°
• γ: 90 ± 0.004°
• Cell volume: 10432.9 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No