Information card for entry 4034017

Structure parameters

• Formula: C46 H39 N3 O S
• Calculated formula: C46 H39 N3 O S
• SMILES: S(C1C(OC(C=1/C=C/c1ccc2c3c(C(c2c1)(CC)CC)cc(N(c1ccccc1)c1ccccc1)cc3)(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: 22.113 ± 0.003 Å
• b: 9.141 ± 0.008 Å
• c: 19.164 ± 0.002 Å
• α: 90°
• β: 105.731 ± 0.011°
• γ: 90°
• Cell volume: 3729 ± 3 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 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: 0.1486
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections: 0.1661
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0599
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No