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Information card for entry 7225858
Preview
| Coordinates | 7225858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | piperazinium carbaxamide trihydrate |
|---|---|
| Formula | C5 H16 N2 O5 |
| Calculated formula | C5 H16 N2 O5 |
| SMILES | O=C([O-])N1CC[NH2+]CC1.O.O.O |
| Title of publication | Crystalline products of CO2capture by piperazine aqueous solutions |
| Authors of publication | Fonari, Marina S.; Antal, Sofia; Castañeda, Raúl; Ordonez, Carlos; Timofeeva, Tatiana V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 33 |
| Pages of publication | 6282 |
| a | 8.163 ± 0.002 Å |
| b | 18.627 ± 0.005 Å |
| c | 5.9869 ± 0.0017 Å |
| α | 90° |
| β | 110.214 ± 0.004° |
| γ | 90° |
| Cell volume | 854.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0277 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0624 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225858.cif |
| 186367 | 2016-09-10 | cif/ Updating files of 7225856, 7225857, 7225858, 7225859 Original log message: Adding full bibliography for 7225856--7225859.cif. |
7225858.cif |
| 184314 | 2016-07-09 | cif/ Adding structures of 7225856, 7225857, 7225858, 7225859 via cif-deposit CGI script. |
7225858.cif |
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Users of the data should acknowledge the original authors of the
structural data.