Information card for entry 7112384

Structure parameters

• Formula: C17 H13 N5 O2
• Calculated formula: C17 H13 N5 O2
• SMILES: O=C(Nc1nc(NC(=O)c2cccnc2)ccc1)c1cnccc1
• Title of publication: Fluorescent hydrogels formed by CH-π and π-π interactions as the main driving forces: an approach toward understanding the relationship between fluorescence and structure
• Authors of publication: Ahn, Jinho; Park, Sunhong; Lee, Ji Ha; Jung, Sung Ho; Moon, Seung-Jin; Jung, Jong Hwa
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 21
• Pages of publication: 2109 - 2111
• a: 8.3304 ± 0.0006 Å
• b: 16.7637 ± 0.0012 Å
• c: 20.9646 ± 0.0015 Å
• α: 90°
• β: 92.043 ± 0.004°
• γ: 90°
• Cell volume: 2925.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1072
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108937
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No