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Information card for entry 7241958
Preview
| Coordinates | 7241958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H33 N5 O7 S |
|---|---|
| Calculated formula | C24 H33 N5 O7 S |
| SMILES | C1(=O)C(=CN(c2c1cnc(N1CC[NH2+]CC1)n2)CC)C(=O)O.C([C@]12C(=O)C[C@H](CC1)C2(C)C)S(=O)(=O)[O-] |
| Title of publication | From pipemidic acid molecular salts to metal complexes and BioMOFs using mechanochemistry |
| Authors of publication | Zábranský, Martin; Alves, Paula C.; Bravo, Catarina; Duarte, M. Teresa; André, Vânia |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 5 |
| Pages of publication | 1099 - 1109 |
| a | 6.7095 ± 0.0004 Å |
| b | 11.8584 ± 0.0006 Å |
| c | 30.4373 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2421.7 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1178 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| 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. |
7241958.cif |
| 262570 | 2021-03-05 | cif/ Updating files of 7241957, 7241958, 7241959, 7241960, 7241961, 7241962 Original log message: Adding full bibliography for 7241957--7241962.cif. |
7241958.cif |
| 260127 | 2020-12-24 | cif/ Adding structures of 7241957, 7241958, 7241959, 7241960, 7241961, 7241962 via cif-deposit CGI script. |
7241958.cif |
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Users of the data should acknowledge the original authors of the
structural data.