Information card for entry 1549968

Structure parameters

• Formula: C23 H18 N5 O
• Calculated formula: C23 H19 N5 O
• SMILES: O=Cc1ccc(c2nc(n3c4ccccc4cc3)c3ncn(c3n2)CCC)cc1
• 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: 11.7851 ± 0.0004 Å
• b: 19.9797 ± 0.0006 Å
• c: 8.1892 ± 0.0003 Å
• α: 90°
• β: 97.235 ± 0.003°
• γ: 90°
• Cell volume: 1912.9 ± 0.11 ų
• Cell temperature: 297.5 ± 0.3 K
• Ambient diffraction temperature: 297.5 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No