Information card for entry 4034020

Structure parameters

• Formula: C46 H39 N3 O3 S
• Calculated formula: C46 H39 N3 O3 S
• SMILES: S(=O)(=O)(C1C(OC(C=1/C=C/c1cc2c(cc1)c1c(C2(CC)CC)cc(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: 11.812 ± 0.0013 Å
• b: 12.9977 ± 0.0016 Å
• c: 13.5311 ± 0.0015 Å
• α: 65.759 ± 0.011°
• β: 79.321 ± 0.01°
• γ: 87.886 ± 0.01°
• Cell volume: 1859.7 ± 0.4 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections: 0.1273
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No