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Information card for entry 7241894
Preview
| Coordinates | 7241894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,5-pentanediamine-Isophthalate |
|---|---|
| Formula | C13 H22 N2 O5 |
| Calculated formula | C13 H22 N2 O5 |
| SMILES | [NH3+]CCCCC[NH3+].[O-]C(=O)c1cc(C(=O)[O-])ccc1.O |
| Title of publication | Monohydrate and anhydrate of nylon 5I monomer 1,5-pentanediamine–isophthalate |
| Authors of publication | Li, Zihan; Xu, Mengjie; Liu, Haodong; Wen, Qingshi; Fu, Jinqiu; Zhuang, Wei; Yang, Pengpeng; Wu, Jinglan; Ying, Hanjie |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 73 |
| Pages of publication | 44774 - 44784 |
| a | 10.9462 ± 0.0009 Å |
| b | 13.6297 ± 0.0011 Å |
| c | 19.4386 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2900.1 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0708 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241894.cif |
| 260012 | 2020-12-19 | cif/ Adding structures of 7241894, 7241895 via cif-deposit CGI script. |
7241894.cif |
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Users of the data should acknowledge the original authors of the
structural data.