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Information card for entry 8105242
Preview
| Coordinates | 8105242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H16 Cl N5 O5 |
|---|---|
| Calculated formula | C15 H16 Cl N5 O5 |
| SMILES | Cl(=O)(=O)(=O)[O-].OC.n1cccnc1N/N=C/c1[nH+]c2c(cc1)cccc2 |
| Title of publication | Crystal structure of (E)-2-((2-(pyrimidin-2-yl)hydrazono)methyl)quinolin-1-ium perchlorate – methanol (1/1), C15H16N5O5Cl |
| Authors of publication | Yang, Huanhuan; Shi, Fanyu; Xu, Qingqing; Wang, Jinghai; Xing, Ai-Ping |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 3 |
| Pages of publication | 635 - 637 |
| a | 7.3721 ± 0.0001 Å |
| b | 13.30639 ± 0.00019 Å |
| c | 17.1682 ± 0.0002 Å |
| α | 90° |
| β | 97.2301 ± 0.0012° |
| γ | 90° |
| Cell volume | 1670.74 ± 0.04 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275397 (current) | 2022-05-13 | cif/ Adding structures of 8105242 via cif-deposit CGI script. |
8105242.cif |
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Users of the data should acknowledge the original authors of the
structural data.