Information card for entry 4038933

Structure parameters

• Formula: C44 H30 D6 N2 O5 S4
• Calculated formula: C44 H30 D6 N2 O5 S4
• 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: 7.3353 ± 0.0009 Å
• b: 13.8284 ± 0.0016 Å
• c: 19.709 ± 0.002 Å
• α: 96.934 ± 0.007°
• β: 93.806 ± 0.007°
• γ: 105.314 ± 0.006°
• Cell volume: 1904 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1482
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No