Information card for entry 7134278

Structure parameters

• Common name: CDBTPN
• Chemical name: 3,6-di(9H-carbazol-9-yl)-4,5-bis(4-(dibenzo[b,d]thiophene-2-carbonyl)phenoxy)phthalonitrile
• Formula: C70 H38 N4 O4 S2
• Calculated formula: C70 H38 N4 O4 S2
• Title of publication: Regulation of aggregation-enhanced thermally activated delayed fluorescence in butterfly-shaped donor-acceptor conjugates.
• Authors of publication: Upadhyay, Manoj; Ray, Debdas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 26
• Pages of publication: 5015 - 5018
• a: 22.499 ± 0.009 Å
• b: 11.6 ± 0.005 Å
• c: 21.856 ± 0.011 Å
• α: 90°
• β: 100.493 ± 0.016°
• γ: 90°
• Cell volume: 5609 ± 4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1364
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.228
• Weighted residual factors for all reflections included in the refinement: 0.3141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No