Information card for entry 7247023

Structure parameters

• Formula: C34 H30 N2 O2 S
• Calculated formula: C34 H30 N2 O2 S
• SMILES: S1c2cc(c3cc(nc(c4ccc(OC)cc4)c3)c3ccc(OC)cc3)ccc2N(c2c1cccc2)CCC
• Title of publication: Rationally heteroarylated pyridines as hole transport materials for OLEDs.
• Authors of publication: Kumar, Krishan; Karmakar, Anirban; Chen, Feng-Rong; Jou, Jwo-Huei; Ghosh, Subrata; Banik, Subrata; Kumar, Sunil
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 29
• Pages of publication: 19648 - 19659
• a: 15.6071 ± 0.0007 Å
• b: 10.1092 ± 0.0004 Å
• c: 19.5816 ± 0.0008 Å
• α: 90°
• β: 110.641 ± 0.005°
• γ: 90°
• Cell volume: 2891.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No