Information card for entry 7118394

Structure parameters

• Formula: C41 H32 Cl2 N2 O2 S3
• Calculated formula: C41 H32 Cl2 N2 O2 S3
• Title of publication: The interplay of thermally activated delayed fluorescence (TADF) and room temperature organic phosphorescence in sterically-constrained donor-acceptor charge-transfer molecules.
• Authors of publication: Ward, Jonathan S.; Nobuyasu, Roberto S.; Batsanov, Andrei S.; Data, Przemyslaw; Monkman, Andrew P.; Dias, Fernando B.; Bryce, Martin R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 2612 - 2615
• a: 20.7971 ± 0.0013 Å
• b: 11.4101 ± 0.0007 Å
• c: 15.4184 ± 0.001 Å
• α: 90°
• β: 98.56 ± 0.002°
• γ: 90°
• Cell volume: 3618 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No