Information card for entry 4034019

Structure parameters

• Formula: C17 H13 N3 O S
• Calculated formula: C17 H13 N3 O S
• SMILES: c12n(c3c(cccc3)s1)c(c(c1c2C(=C)C(O1)(C)C)C#N)=N
• 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: 10.406 ± 0.001 Å
• b: 6.819 ± 0.0007 Å
• c: 10.517 ± 0.001 Å
• α: 90°
• β: 102.1 ± 0.01°
• γ: 90°
• Cell volume: 729.69 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0511
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No