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Information card for entry 7238045
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| Coordinates | 7238045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ectoine |
|---|---|
| Chemical name | 1,4,5,6-tetrahydro-2-methyl-4-pyrimidine carboxylic acid |
| Formula | C6 H14 N2 O4 |
| Calculated formula | C6 H14 N2 O4 |
| Title of publication | Complex transitions between dihydrate and anhydrate forms of ectoine ‒ unexpected behavior of a highly hygroscopic compatible solute in the solid state |
| Authors of publication | Hützler, Wilhelm Maximilian; Mossou, Estelle; Vollrath, Ronnald; Kohagen, Miriam; El Ghrissi, Imadine; Grininger, Martin; Zaccai, Giuseppe; Smiatek, Jens; Oesterhelt, Dieter |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 2 |
| Pages of publication | 169 - 172 |
| a | 7.594 ± 0.0003 Å |
| b | 8.6265 ± 0.0005 Å |
| c | 13.3619 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 875.33 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| 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 | 0.0327 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 1.1698 Å |
| Diffraction radiation type | neutrons |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257471 (current) | 2020-10-06 | cif/ Updating files of 7238043, 7238044, 7238045 Original log message: Adding full bibliography for 7238043--7238045.cif. |
7238045.cif |
| 247682 | 2020-02-04 | cif/ Updating files of 7238043, 7238044, 7238045 Original log message: Adding full bibliography for 7238043--7238045.cif. |
7238045.cif |
| 242597 | 2019-11-26 | cif/ Adding structures of 7238043, 7238044, 7238045 via cif-deposit CGI script. |
7238045.cif |
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Users of the data should acknowledge the original authors of the
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