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Information card for entry 2312732
Preview
| Coordinates | 2312732.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Dimethyl (<i>E</i>)-but-2-enedioate |
|---|---|
| Formula | C6 H8 O4 |
| Calculated formula | C6 H8 O4 |
| 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 | 3.8726 ± 0.0011 Å |
| b | 5.6546 ± 0.001 Å |
| c | 8.3778 ± 0.0018 Å |
| α | 100.642 ± 0.016° |
| β | 100.42 ± 0.02° |
| γ | 105.73 ± 0.02° |
| Cell volume | 168.3 ± 0.07 Å3 |
| Cell temperature | 112 ± 2 K |
| Ambient diffraction temperature | 112 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2312732.cif |
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Users of the data should acknowledge the original authors of the
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