Information card for entry 1558278

Structure parameters

• Chemical name: 3-(pyridin-2-yl)triimidazo[1,2-a:1',2'-c:1'',2''-e][1,3,5]triazine
• Formula: C14 H9 N7
• Calculated formula: C14 H9 N7
• SMILES: n1cc(n2c3nccn3c3nccn3c12)c1ncccc1
• Title of publication: Unravelling the intricated photophysical behavior of 3-(pyridin-2-yl)triimidazotriazine AIE and RTP polymorphs
• Authors of publication: Cariati, Elena; Lucenti, Elena; Forni, Alessandra; Previtali, Andrea; Marinotto, Daniele; Malpicci, Daniele; Righetto, Stefania; Giannini, Clelia; Virgili, Tersilla; Kabacinski, Piotr; Ganzer, Lucia; Giovanella, Umberto; Botta, Chiara
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 18.0949 ± 0.0007 Å
• b: 8.8509 ± 0.0004 Å
• c: 17.3684 ± 0.0007 Å
• α: 90°
• β: 117.796 ± 0.001°
• γ: 90°
• Cell volume: 2460.69 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No