Information card for entry 4034021

Structure parameters

• Formula: C16 H14 N2 O S
• Calculated formula: C16 H14 N2 O S
• SMILES: S(c1ccccc1)C1C(OC(C=1C)(C)C)=C(C#N)C#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: 7.118 ± 0.0008 Å
• b: 17.3683 ± 0.0017 Å
• c: 11.5631 ± 0.0011 Å
• α: 90°
• β: 94.347 ± 0.01°
• γ: 90°
• Cell volume: 1425.4 ± 0.3 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0181
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No