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Information card for entry 1573077
Preview
| Coordinates | 1573077.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3a<i>H</i>,4<i>H</i>,5<i>H</i>,8<i>H</i>,9<i>H</i>,9a<i>H</i>-Cycloocta[<i>d</i>][1,3]dioxole-2-thione |
|---|---|
| Formula | C9 H12 O2 S |
| Calculated formula | C9 H12 O2 S |
| Title of publication | 3aH,4H,5H,8H,9H,9aH-Cycloocta[d][1,3]dioxole-2-thione |
| Authors of publication | Schollmeyer, Dieter; Kammler, Claudia; Detert, Heiner |
| Journal of publication | IUCrData |
| Year of publication | 2024 |
| Journal volume | 9 |
| Journal issue | 11 |
| a | 7.5555 ± 0.0009 Å |
| b | 15.7119 ± 0.0017 Å |
| c | 7.4892 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 889.05 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1109 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295857 (current) | 2024-11-09 | cif/ Adding structures of 1573077 via cif-deposit CGI script. |
1573077.cif |
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Users of the data should acknowledge the original authors of the
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