Information card for entry 4034018

Structure parameters

• Formula: C35 H27 N3 O S
• Calculated formula: C35 H27 N3 O S
• 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: 11.1584 ± 0.0017 Å
• b: 15.1108 ± 0.0017 Å
• c: 33.728 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5687 ± 1.3 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1304
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections: 0.1516
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9804
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No