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Information card for entry 2020424
Preview
| Coordinates | 2020424.cif |
|---|---|
| Structure factors | 2020424.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(1-hydroxy-2-methylpropan-2-aminium) carbonate |
|---|---|
| Formula | C9 H24 N2 O5 |
| Calculated formula | C9 H24 N2 O5 |
| SMILES | C(CO)(C)(C)[NH3+].C(=O)([O-])[O-].C(CO)(C)(C)[NH3+] |
| Title of publication | A comparative study of two polymorphs of bis(1-hydroxy-2-methylpropan-2-aminium) carbonate |
| Authors of publication | Ben Nasr, Mahjouba; Aubert, Emmanuel; Espinosa, Enrique |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 225 - 229 |
| a | 10.6114 ± 0.0009 Å |
| b | 6.3184 ± 0.0007 Å |
| c | 19.063 ± 0.002 Å |
| α | 90° |
| β | 104.075 ± 0.009° |
| γ | 90° |
| Cell volume | 1239.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020424.cif 2020424.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020424.cif 2020424.hkl |
| 181471 | 2016-04-04 | cif/ Updating files of 2020424 Original log message: Adding full bibliography for 2020424.cif. |
2020424.cif 2020424.hkl |
| 176983 | 2016-02-26 | cif/ hkl/ Adding structures of 2020424 via cif-deposit CGI script. |
2020424.cif 2020424.hkl |
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Users of the data should acknowledge the original authors of the
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