Information card for entry 1554232

Structure parameters

• Common name: DPAc-6PyPM
• Chemical name: DPAc-6PyPM
• Formula: C46 H32 N4
• Calculated formula: C46 H32 N4
• SMILES: N1(c2ccc(cc2)c2cc(nc(n2)c2ccccc2)c2ccccn2)c2c(C(c3ccccc3)(c3ccccc3)c3ccccc13)cccc2
• 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: 9.36291 ± 0.00019 Å
• b: 10.3424 ± 0.0003 Å
• c: 18.1892 ± 0.0005 Å
• α: 97.675 ± 0.002°
• β: 91.13 ± 0.002°
• γ: 109.359 ± 0.002°
• Cell volume: 1643.02 ± 0.08 ų
• Cell temperature: 100.01 ± 0.13 K
• Ambient diffraction temperature: 100.01 ± 0.13 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: 0.0667
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No