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Information card for entry 2103961
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| Coordinates | 2103961.cif |
|---|---|
| Structure factors | 2103961.hkl |
| Original IUCr paper | HTML |
| Common name | xylitol |
|---|---|
| Formula | C5 H12 O5 |
| Calculated formula | C5 H12 O5 |
| SMILES | OC[C@H](O)C(O)[C@H](O)CO |
| Title of publication | A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body description |
| Authors of publication | Madsen, Anders Østergaard; Mason, Sax; Larsen, Sine |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 5 |
| Pages of publication | 653 - 663 |
| a | 8.266 ± 0.0004 Å |
| b | 8.8977 ± 0.0004 Å |
| c | 8.9116 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 655.43 ± 0.05 Å3 |
| Cell temperature | 122.4 ± 0.4 K |
| Ambient diffraction temperature | 122 K |
| Number of distinct elements | 3 |
| 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 | 0.0531 |
| Weighted residual factors for all reflections included in the refinement | 0.054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.4731 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.8395 Å |
| Diffraction radiation type | neutron |
| 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.