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Information card for entry 2104176
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| Coordinates | 2104176.cif |
|---|---|
| Structure factors | 2104176.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-amino-1-propanol |
|---|---|
| Formula | C3 H9 N O |
| Calculated formula | C3 H9 N O |
| SMILES | OCCCN |
| Title of publication | Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules |
| Authors of publication | Gajda, Roman; Katrusiak, Andrzej |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2008 |
| Journal volume | 64 |
| Journal issue | 4 |
| Pages of publication | 476 - 482 |
| a | 5.8288 ± 0.0019 Å |
| b | 8.052 ± 0.005 Å |
| c | 8.343 ± 0.003 Å |
| α | 90° |
| β | 91.67 ± 0.03° |
| γ | 90° |
| Cell volume | 391.4 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0314 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.234 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.