Information card for entry 4038932

Structure parameters

• Formula: C39.5 H29 N2 O4.5 S3
• Calculated formula: C39.5 H29 N2 O4.5 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: 15.6023 ± 0.0012 Å
• b: 16.9894 ± 0.0013 Å
• c: 25.0925 ± 0.0019 Å
• α: 90°
• β: 96.251 ± 0.0017°
• γ: 90°
• Cell volume: 6611.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No