Information card for entry 1571718

Structure parameters

• Chemical name: TTABN
• Formula: C96 H84 B2 N6
• Calculated formula: C96 H84 B2 N6
• Title of publication: Elevating the upconversion performance of a multiple resonance thermally activated delayed fluorescence emitter via an embedded azepine approach
• Authors of publication: Chen, Yi-Kuan; Lei, Jian; Wu, Tien-Lin
• Journal of publication: Chemical Science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 10146 - 10154
• a: 14.7232 ± 0.0002 Å
• b: 9.8889 ± 0.0001 Å
• c: 51.6585 ± 0.0006 Å
• α: 90°
• β: 94.723 ± 0.001°
• γ: 90°
• Cell volume: 7495.74 ± 0.15 ų
• Cell temperature: 99.98 ± 0.12 K
• Ambient diffraction temperature: 99.98 ± 0.12 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No