Information card for entry 7242482

Structure parameters

• Formula: C17 H15 N5 O3
• Calculated formula: C17 H15 N5 O3
• SMILES: O=C(Nc1ccncc1)c1cc(C(=O)Nc2ccncc2)cnc1.O
• Title of publication: Supramolecular gel formation regulated by water content in organic solvents: self-assembly mechanism and biomedical applications
• Authors of publication: Liao, Lieqiang; Jia, Xinjian; Lou, Haoxiang; Zhong, Jinlian; Liu, Huijin; Ding, Shunming; Chen, Chao; Hong, Sanguo; Luo, Xuzhong
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 11519 - 11528
• a: 14.6401 ± 0.0003 Å
• b: 8.4503 ± 0.0002 Å
• c: 13.3398 ± 0.0003 Å
• α: 90°
• β: 112.159 ± 0.003°
• γ: 90°
• Cell volume: 1528.42 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1897
• Residual factor for significantly intense reflections: 0.1837
• Weighted residual factors for significantly intense reflections: 0.4051
• Weighted residual factors for all reflections included in the refinement: 0.4077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No