Information card for entry 2108620
| 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 |
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The link is:
https://www.crystallography.net/2108620.html
