Information card for entry 4034016

Structure parameters

• Formula: C22 H23 N5 O3 S
• Calculated formula: C22 H23 N5 O3 S
• SMILES: S1c2c(N3C1=C(C(=O)C(=C3N)C#N)C1(C(C1(C#N)C#N)(C)C)C)cccc2.OC.OC
• 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: 55.259 ± 0.002 Å
• b: 21.9278 ± 0.0009 Å
• c: 7.1347 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8645.2 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.1287
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0196
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No