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Information card for entry 2108620
Preview
| Coordinates | 2108620.cif |
|---|---|
| Structure factors | 2108620.hkl |
| Original paper (by DOI) | HTML |
| Formula | C13 H20 N2 O4 |
|---|---|
| Calculated formula | C13 H20 N2 O4 |
| SMILES | [NH3+]CCCCC[NH3+].O=C([O-])c1ccc(C(=O)[O-])cc1 |
| Title of publication | Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer |
| Authors of publication | Li, Zihan; Yang, Pengpeng; Liu, Haodong; Liu, Jun; Zhu, Sha; Li, Xiaojie; Zhuang, Wei; Wu, Jinglan; Ying, Hanjie |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| a | 8.2881 ± 0.0009 Å |
| b | 9.5302 ± 0.0008 Å |
| c | 10.6708 ± 0.0011 Å |
| α | 113.46 ± 0.004° |
| β | 105.99 ± 0.003° |
| γ | 99.162 ± 0.002° |
| Cell volume | 707.87 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1039 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254053 (current) | 2020-07-07 | cif/ hkl/ Adding structures of 2108619, 2108620 via cif-deposit CGI script. |
2108620.cif 2108620.hkl |
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Users of the data should acknowledge the original authors of the
structural data.