Information card for entry 4034022

Structure parameters

• Formula: C35 H27 N3 O3 S
• Calculated formula: C35 H27 N3 O3 S
• SMILES: S(=O)(=O)(C1C(OC(C=1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)(C)C)=C(C#N)C#N)c1ccccc1
• Title of publication: 4,5,5-Trimethyl-2,5-dihydrofuran-Based Electron-Withdrawing Groups for NIR-Emitting Push-Pull Dipolar Fluorophores.
• Authors of publication: Rémond, Maxime; Zheng, Zheng; Jeanneau, Erwann; Andraud, Chantal; Bretonnière, Yann; Redon, Sébastien
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 9965 - 9974
• a: 22.307 ± 0.003 Å
• b: 9.2796 ± 0.0009 Å
• c: 14.2356 ± 0.0017 Å
• α: 90°
• β: 104.766 ± 0.014°
• γ: 90°
• Cell volume: 2849.5 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0915
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections: 0.1323
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9892
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No