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Information card for entry 7212267
Preview
Coordinates | 7212267.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H15 N5 O5 |
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Calculated formula | C19 H15 N5 O5 |
SMILES | c1cc(ccn1=O)c1nnc(c2ccn(cc2)=O)o1.c1(cccc(c1)C(=O)O)N |
Title of publication | Co-crystallization of oxadiazole-bridged pyridyl-N-oxide building modules with R-aromatics (R = ‒OH, ‒NH2 and ‒COOH) |
Authors of publication | Hou, Gui-Ge; Ma, Jian-Ping; Wang, Le; Wang, Ping; Dong, Yu-Bin; Huang, Ru-Qi |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 12 |
Pages of publication | 4287 |
a | 11.037 ± 0.003 Å |
b | 7.1184 ± 0.0019 Å |
c | 11.835 ± 0.003 Å |
α | 90° |
β | 108.271 ± 0.004° |
γ | 90° |
Cell volume | 882.9 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0706 |
Residual factor for significantly intense reflections | 0.0436 |
Weighted residual factors for significantly intense reflections | 0.0705 |
Weighted residual factors for all reflections included in the refinement | 0.0763 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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