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Information card for entry 2020665
Preview
| Coordinates | 2020665.cif |
|---|---|
| Structure factors | 2020665.hkl |
| Original IUCr paper | HTML |
| Common name | Hexamethylenetetramine bis(<i>o</i>-toluic acid) |
|---|---|
| Chemical name | Hexamethylenetetramine‒2-methylbenzoic acid (1/2) |
| Formula | C22 H28 N4 O4 |
| Calculated formula | C22 H28 N4 O4 |
| SMILES | OC(=O)c1c(cccc1)C.OC(=O)c1c(cccc1)C.N12CN3CN(C1)CN(C2)C3 |
| Title of publication | Monoclinic-to-orthorhombic phase transition of the hexamethylenetetramine‒2-methylbenzoic acid (1/2) cocrystal with temperature-dependent dynamic molecular disorder |
| Authors of publication | Chia, Tze Shyang; Quah, Ching Kheng |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 971 - 980 |
| a | 30.904 ± 0.005 Å |
| b | 9.3351 ± 0.0016 Å |
| c | 14.353 ± 0.002 Å |
| α | 90° |
| β | 90.222 ± 0.003° |
| γ | 90° |
| Cell volume | 4140.7 ± 1.1 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Weighted residual factors for all reflections included in the refinement | 0.16 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189969 (current) | 2017-01-06 | cif/ Updating files of 2020665, 2020666, 2020667, 2020668, 2020669, 2020670, 2020671, 2020672, 2020673 Original log message: Adding full bibliography for 2020665--2020673.cif. |
2020665.cif 2020665.hkl |
| 188520 | 2016-11-17 | cif/ hkl/ Adding structures of 2020665, 2020666, 2020667, 2020668, 2020669, 2020670, 2020671, 2020672, 2020673 via cif-deposit CGI script. |
2020665.cif 2020665.hkl |
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Users of the data should acknowledge the original authors of the
structural data.