Information card for entry 1518410

Structure parameters

• Chemical name: TPP-2P
• Formula: C40 H28 N2
• Calculated formula: C40 H28 N2
• SMILES: n1c(c(nc(c1c1ccccc1)c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1)c1ccccc1
• Title of publication: Tetraphenylpyrazine-based AIEgens: facile preparation and tunable light emission
• Authors of publication: Chen, Ming; Li, Lingzhi; Nie, Han; Tong, Jiaqi; Yan, Lulin; Xu, Bin; Sun, Jing Zhi; Tian, Wenjing; Zhao, Zujin; Qin, Anjun; Tang, Ben Zhong
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1932
• a: 10.6571 ± 0.0009 Å
• b: 11.1264 ± 0.0009 Å
• c: 13.1685 ± 0.0009 Å
• α: 88 ± 0.006°
• β: 76.566 ± 0.007°
• γ: 74.575 ± 0.007°
• Cell volume: 1463.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.1821
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No