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Information card for entry 4507669
Preview
| Coordinates | 4507669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H13 N O3 |
|---|---|
| Calculated formula | C6 H13 N O3 |
| SMILES | O1CC[NH2+]CC1.O=C([O-])C |
| Title of publication | Understanding the Effects of Ionicity in Salts, Solvates, Co-Crystals, Ionic Co-Crystals, and Ionic Liquids, Rather than Nomenclature, Is Critical to Understanding Their Behavior |
| Authors of publication | Kelley, Steven P.; Narita, Asako; Holbrey, John D.; Green, Keith D.; Reichert, W. Matthew; Rogers, Robin D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 965 |
| a | 5.8197 ± 0.0007 Å |
| b | 7.382 ± 0.0008 Å |
| c | 9.6242 ± 0.0011 Å |
| α | 82.784 ± 0.007° |
| β | 75.451 ± 0.007° |
| γ | 79.003 ± 0.007° |
| Cell volume | 391.54 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0628 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507669.cif |
| 179612 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/76. |
4507669.cif |
| 85614 | 2013-05-07 | cif/ Adding structures of 4507669, 4507670, 4507671, 4507672, 4507673 via cif-deposit CGI script. |
4507669.cif |
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Users of the data should acknowledge the original authors of the
structural data.