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Information card for entry 1544069
Preview
Coordinates | 1544069.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H8 N6 O |
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Calculated formula | C11 H8 N6 O |
SMILES | N(=C1\c2c(cccc2)C=CC1=O)/Nc1[nH]nnn1 |
Title of publication | The syntheses, structures and azo‒hydrazone tautomeric studies of three triazole/tetrazole azo dyes |
Authors of publication | Cai, Jiawei; Li, Zhixin; Qiu, Yanxuan; OuYang, Zhijian; Lin, Wenning; Yang, Liu; Feng, Weijin; Yu, Xinwei; Dong, Wen |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
Journal volume | 40 |
Journal issue | 11 |
Pages of publication | 9370 |
a | 7.1366 ± 0.0003 Å |
b | 16.9882 ± 0.0006 Å |
c | 9.441 ± 0.0004 Å |
α | 90° |
β | 112.008 ± 0.002° |
γ | 90° |
Cell volume | 1061.2 ± 0.08 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0682 |
Residual factor for significantly intense reflections | 0.0394 |
Weighted residual factors for significantly intense reflections | 0.0917 |
Weighted residual factors for all reflections included in the refinement | 0.1051 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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