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Information card for entry 1570451
Preview
| Coordinates | 1570451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | dipropyl ether |
|---|---|
| Formula | C6 H14 O |
| Calculated formula | C6 H14 O |
| SMILES | O(CCC)CCC |
| 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 | 9.198 ± 0.009 Å |
| b | 4.0064 ± 0.0003 Å |
| c | 14.9459 ± 0.0015 Å |
| α | 90° |
| β | 99.54 ± 0.04° |
| γ | 90° |
| Cell volume | 543.2 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 3850000 kPa |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289697 (current) | 2024-02-05 | cif/ Updating files of 1570433, 1570434, 1570435, 1570436, 1570437, 1570438, 1570439, 1570440, 1570441, 1570442, 1570443, 1570444, 1570445, 1570446, 1570447, 1570448, 1570449, 1570450, 1570451, 1570452 Original log message: Adding full bibliography for 1570433--1570452.cif. |
1570451.cif |
| 287875 | 2023-11-30 | cif/ Adding structures of 1570433, 1570434, 1570435, 1570436, 1570437, 1570438, 1570439, 1570440, 1570441, 1570442, 1570443, 1570444, 1570445, 1570446, 1570447, 1570448, 1570449, 1570450, 1570451, 1570452 via cif-deposit CGI script. |
1570451.cif |
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Users of the data should acknowledge the original authors of the
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