Information card for entry 7237755

Structure parameters

• Formula: C44 H38 N2 O2 S3
• Calculated formula: C44 H38 N2 O2 S3
• Title of publication: The influence of molecular geometry on the efficiency of thermally activated delayed fluorescence
• Authors of publication: Nobuyasu, Roberto S.; Ward, Jonathan S.; Gibson, Jamie; Laidlaw, Beth A.; Ren, Zhongjie; Data, Przemyslaw; Batsanov, Andrei S.; Penfold, Thomas J.; Bryce, Martin R.; Dias, Fernando B.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 6672
• a: 16.766 ± 0.004 Å
• b: 7.6903 ± 0.0019 Å
• c: 28.118 ± 0.007 Å
• α: 90°
• β: 90.899 ± 0.004°
• γ: 90°
• Cell volume: 3625 ± 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: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No