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Information card for entry 7232731
Preview
| Coordinates | 7232731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H9 N O3 |
|---|---|
| Calculated formula | C4 H9 N O3 |
| Title of publication | High-pressure polymorphism in l-threonine between ambient pressure and 22 GPa |
| Authors of publication | Giordano, Nico; Beavers, Christine M.; Kamenev, Konstantin V.; Marshall, William G.; Moggach, Stephen A.; Patterson, Simon D.; Teat, Simon J.; Warren, John E.; Wood, Peter A.; Parsons, Simon |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 30 |
| Pages of publication | 4444 |
| a | 4.9556 ± 0.0009 Å |
| b | 13.322 ± 0.004 Å |
| c | 6.874 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 453.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Ambient diffracton pressure | 5.2 kPa |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0748 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1466 |
| Weighted residual factors for all reflections included in the refinement | 0.1545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.478 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223668 (current) | 2019-11-07 | cif/ Updating files of 7232730, 7232731, 7232732, 7232733, 7232734, 7232735, 7232736, 7232737, 7232738, 7232739, 7232740, 7232741, 7232742, 7232743, 7232744, 7232745, 7232746, 7232747, 7232748, 7232749, 7232750 Original log message: Adding full bibliography for 7232730--7232750.cif. |
7232731.cif |
| 215023 | 2019-05-10 | cif/ Adding structures of 7232730, 7232731, 7232732, 7232733, 7232734, 7232735, 7232736, 7232737, 7232738, 7232739, 7232740, 7232741, 7232742, 7232743, 7232744, 7232745, 7232746, 7232747, 7232748, 7232749, 7232750 via cif-deposit CGI script. |
7232731.cif |
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Users of the data should acknowledge the original authors of the
structural data.