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Information card for entry 1567501
Preview
| Coordinates | 1567501.cif |
|---|---|
| Structure factors | 1567501.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Hexenylthiazole orange iodide monohydrate |
|---|---|
| Chemical name | 1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium iodide monohydrate |
| Formula | C24 H27 I N2 O S |
| Calculated formula | C24 H27 I N2 O S |
| Title of publication | 1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium iodide monohydrate |
| Authors of publication | Shank, Nathaniel; Stadler, Andrea L.; Barrett, Sean P.; Padgett, Clifford W. |
| Journal of publication | IUCrData |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 8 |
| Pages of publication | x220797 |
| a | 8.478 ± 0.0011 Å |
| b | 10.5773 ± 0.0017 Å |
| c | 14.5191 ± 0.0019 Å |
| α | 95.81 ± 0.012° |
| β | 105.762 ± 0.012° |
| γ | 110.651 ± 0.014° |
| Cell volume | 1144.1 ± 0.3 Å3 |
| Cell temperature | 170.1 ± 0.5 K |
| Ambient diffraction temperature | 170.1 ± 0.5 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1233 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1337 |
| Weighted residual factors for all reflections included in the refinement | 0.1711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277319 (current) | 2022-08-19 | cif/ hkl/ Adding structures of 1567501 via cif-deposit CGI script. |
1567501.cif 1567501.hkl |
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Users of the data should acknowledge the original authors of the
structural data.