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Information card for entry 7112384
Preview
Coordinates | 7112384.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H13 N5 O2 |
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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 Å3 |
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 |
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