Information card for entry 4038934

Structure parameters

• Formula: C44 H34 N2 O4 S3
• Calculated formula: C44 H34 N2 O4 S3
• Title of publication: Cyclophane Molecules Exhibiting Thermally Activated Delayed Fluorescence: Linking Donor Units to Influence Molecular Conformation
• Authors of publication: Hempe, Matthias; Harrison, Alastair K.; Ward, Jonathan S.; Batsanov, Andrei S.; Fox, Mark A.; Dias, Fernando B.; Bryce, Martin R.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 13.751 ± 0.003 Å
• b: 12.365 ± 0.003 Å
• c: 20.967 ± 0.006 Å
• α: 90°
• β: 104.142 ± 0.009°
• γ: 90°
• Cell volume: 3457 ± 1.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No