Information card for entry 4038935

Structure parameters

• Formula: C47.5 H31 Cl3 N2 O6 S3
• Calculated formula: C47.35 H30.7 Cl3 N2 O6 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: 7.3272 ± 0.0002 Å
• b: 13.9943 ± 0.0005 Å
• c: 21.5754 ± 0.0008 Å
• α: 93.0414 ± 0.0017°
• β: 92.2764 ± 0.0015°
• γ: 105.033 ± 0.0016°
• Cell volume: 2130.31 ± 0.13 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: 0.0796
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No