Information card for entry 1554231

Structure parameters

• Common name: DPAc-4PyPM
• Formula: C46 H32 N4
• Calculated formula: C46 H32 N4
• SMILES: c1ccccc1c1cc(c2ccc(cn2)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3ccccc23)nc(c2ccccc2)n1
• Title of publication: Manipulating the positions of CH⋯N in acceptors of pyrimidine‒pyridine hybrids for highly efficient sky-blue thermally activated delayed fluorescent OLEDs
• Authors of publication: Zhang, Qing; Sun, Shuaiqiang; Lv, Xialei; Liu, Wei; Zeng, Hongxia; Guo, Runda; Ye, Shaofeng; Leng, Panpan; Xiang, Songpo; Wang, Lei
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2054
• a: 9.3671 ± 0.0002 Å
• b: 10.3688 ± 0.0001 Å
• c: 18.1087 ± 0.0003 Å
• α: 98.152 ± 0.001°
• β: 91.531 ± 0.001°
• γ: 109.275 ± 0.001°
• Cell volume: 1638.36 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No