Information card for entry 1573891

Structure parameters

• Formula: C38 H26 F8 N2 O2
• Calculated formula: C38 H26 F8 N2 O2
• SMILES: c1(F)c2c3cc4c(cc5c6c(c(c(c(c6Oc6c(n45)cc(cc6)C(C)(C)C)F)F)F)F)n3c3c(Oc2c(c(c1F)F)F)ccc(c3)C(C)(C)C
• Title of publication: 1,4-Dihydropyrrolo[3,2-<i>b</i>]pyrrole modified with dibenzoxazepine: a highly efficient core for charge-transfer-based OLED emitters.
• Authors of publication: Górski, Krzysztof; Shelton, Steve; Lingagouder, Jaijanarthanan; Data, Przemyslaw; Jacquemin, Denis; Gryko, Daniel T.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 5223 - 5233
• a: 9.4208 ± 0.0003 Å
• b: 9.893 ± 0.0003 Å
• c: 9.9488 ± 0.0003 Å
• α: 87.466 ± 0.002°
• β: 62.402 ± 0.002°
• γ: 89.609 ± 0.002°
• Cell volume: 820.83 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No