Information card for entry 1549969

Structure parameters

• Formula: C23 H18 N6
• Calculated formula: C23 H18 N6
• SMILES: n1(c2nc(nc3n(cnc23)CCC)c2ccc(C#N)cc2)c2ccccc2cc1
• Title of publication: Novel easily available purine-based AIEgens with colour tunability and applications in lipid droplet imaging.
• Authors of publication: Shi, Lei; Li, Kun; Li, Ling-Ling; Chen, Shan-Yong; Li, Meng-Yang; Zhou, Qian; Wang, Nan; Yu, Xiao-Qi
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 48
• Pages of publication: 8969 - 8974
• a: 8.038 ± 0.0006 Å
• b: 10.3402 ± 0.0008 Å
• c: 11.9954 ± 0.0009 Å
• α: 73.536 ± 0.007°
• β: 81.046 ± 0.007°
• γ: 84.939 ± 0.006°
• Cell volume: 943.44 ± 0.13 ų
• Cell temperature: 296.3 ± 0.5 K
• Ambient diffraction temperature: 296.3 ± 0.5 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: 0.0782
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No