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Information card for entry 2312730
Preview
| Coordinates | 2312730.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Methyl prop-2-ynoate |
|---|---|
| Formula | C4 H4 O2 |
| Calculated formula | C4 H4 O2 |
| Title of publication | The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species. |
| Authors of publication | Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 1 |
| a | 3.8409 ± 0.0005 Å |
| b | 15.593 ± 0.002 Å |
| c | 7.6149 ± 0.001 Å |
| α | 90° |
| β | 99.91 ± 0.012° |
| γ | 90° |
| Cell volume | 449.26 ± 0.1 Å3 |
| Cell temperature | 111 ± 2 K |
| Ambient diffraction temperature | 111 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296811 (current) | 2024-12-10 | cif/ Adding structures of 2312730, 2312731, 2312732, 2312733, 2312734 via cif-deposit CGI script. |
2312730.cif |
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Users of the data should acknowledge the original authors of the
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