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Information card for entry 1570446
Preview
| Coordinates | 1570446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | diethyl ether |
|---|---|
| Formula | C4 H10 O |
| Calculated formula | C4 H10 O |
| SMILES | O(CC)CC |
| Title of publication | Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure. |
| Authors of publication | Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin |
| Journal of publication | IUCrJ |
| Year of publication | 2024 |
| Journal volume | 11 |
| Journal issue | Pt 1 |
| Pages of publication | 57 - 61 |
| a | 5.072 ± 0.003 Å |
| b | 5.629 ± 0.002 Å |
| c | 7.215 ± 0.005 Å |
| α | 97.43 ± 0.05° |
| β | 102.91 ± 0.06° |
| γ | 97.15 ± 0.05° |
| Cell volume | 196.6 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 3700000 kPa |
| 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1344 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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