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Information card for entry 1574038
Preview
| Coordinates | 1574038.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-(2-Ethoxy-2-oxoethyl)-4,5,6,7,8,9-hexahydrocycloocta[<i>d</i>][1,2,3]selenadiazol-3-ium bromide |
|---|---|
| Formula | C12 H19 Br N2 O2 Se |
| Calculated formula | C12 H19 Br N2 O2 Se |
| Title of publication | 3-(2-Ethoxy-2-oxoethyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,2,3]selenadiazol-3-ium bromide |
| Authors of publication | Schollmeyer, Dieter; Detert, Heiner |
| Journal of publication | IUCrData |
| Year of publication | 2025 |
| Journal volume | 10 |
| Journal issue | 2 |
| a | 8.4924 ± 0.0007 Å |
| b | 9.3927 ± 0.0007 Å |
| c | 9.7799 ± 0.0008 Å |
| α | 71.379 ± 0.006° |
| β | 86.439 ± 0.007° |
| γ | 74.119 ± 0.006° |
| Cell volume | 710.78 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297936 (current) | 2025-03-01 | cif/ Adding structures of 1574038 via cif-deposit CGI script. |
1574038.cif |
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Users of the data should acknowledge the original authors of the
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