Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7247113
Preview
| Coordinates | 7247113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | piperazine-1,4-diium di-sorbate |
|---|---|
| Chemical name | piperazine-1,4-diium di-2e,4e-hexadienoicate |
| Formula | C16 H26 N2 O4 |
| Calculated formula | C16 H26 N2 O4 |
| Title of publication | Molecular simulation studies on the design of multicomponent sorbic acid crystals for tuning solubility |
| Authors of publication | Li, Chang; Wu, Di; Gao, Zhenguo; Chen, Wei |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 34 |
| Pages of publication | 4889 - 4901 |
| a | 5.6474 ± 0.0009 Å |
| b | 7.3558 ± 0.0011 Å |
| c | 10.9693 ± 0.0015 Å |
| α | 108.023 ± 0.013° |
| β | 94.575 ± 0.012° |
| γ | 99.275 ± 0.013° |
| Cell volume | 423.55 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286126 (current) | 2023-09-05 | cif/ Updating files of 7247113, 7247114, 7247115 Original log message: Adding full bibliography for 7247113--7247115.cif. |
7247113.cif |
| 285398 | 2023-08-01 | cif/ Adding structures of 7247113, 7247114, 7247115 via cif-deposit CGI script. |
7247113.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.