Information card for entry 1549818

Structure parameters

• Formula: C34 H22 N4
• Calculated formula: C34 H22 N4
• SMILES: n1c(c(nc2c1cc1nc(c(nc1c2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Rational design of red AIEgens with a new core structure from non-emissive heteroaromatics.
• Authors of publication: Chen, Ming; Hu, Xianglong; Liu, Junkai; Li, Baixue; Leung, Nelson L. C.; Viglianti, Lucia; Cheung, Tsz Shing; Sung, Herman H. Y.; Kwok, Ryan T. K.; Williams, Ian D.; Qin, Anjun; Lam, Jacky W. Y.; Tang, Ben Zhong
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 40
• Pages of publication: 7829 - 7834
• a: 5.772 ± 0.0004 Å
• b: 9.9613 ± 0.0006 Å
• c: 10.8529 ± 0.0008 Å
• α: 87.644 ± 0.005°
• β: 77.477 ± 0.006°
• γ: 89.901 ± 0.005°
• Cell volume: 608.63 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0411
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No