Information card for entry 7230809
| Chemical name |
mono-methyl hydrogen succinate |
| Formula |
C5 H8 O4 |
| Calculated formula |
C5 H8 O4 |
| Title of publication |
Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction |
| Authors of publication |
Lucaioli, Paolo; Nauha, Elisa; Gimondi, Ilaria; Price, Louise S.; Guo, Rui; Iuzzolino, Luca; Singh, Ishwar; Salvalaglio, Matteo; Price, Sarah L.; Blagden, Nicholas |
| Journal of publication |
CrystEngComm |
| Year of publication |
2018 |
| Journal volume |
20 |
| Journal issue |
28 |
| Pages of publication |
3971 |
| a |
11.3126 ± 0.0005 Å |
| b |
5.5869 ± 0.0003 Å |
| c |
9.6891 ± 0.0004 Å |
| α |
90° |
| β |
92.866 ± 0.002° |
| γ |
90° |
| Cell volume |
611.61 ± 0.05 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 ± 2 K |
| 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 |
0.0598 |
| Residual factor for significantly intense reflections |
0.0524 |
| Weighted residual factors for significantly intense reflections |
0.1194 |
| Weighted residual factors for all reflections included in the refinement |
0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.257 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7230809.html
