Information card for entry 3000407

Structure parameters

• Formula: C39 H40 N2 O3 S2
• Calculated formula: C39 H40 N2 O3 S2
• SMILES: s1c2c(c3c(OC)cccc3OCCCC/C=C/CCCCOc3ccc(/N=N/c4cc(c(c5c2scc5)c(c4)C)C)cc3)cc1
• 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: 22.4116 ± 0.0016 Å
• b: 18.4777 ± 0.0013 Å
• c: 17.2409 ± 0.0012 Å
• α: 90 ± 0.006°
• β: 106.899 ± 0.008°
• γ: 90 ± 0.006°
• Cell volume: 6831.4 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No