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Information card for entry 2108772
Preview
Coordinates | 2108772.cif |
---|---|
Structure factors | 2108772.hkl |
Original IUCr paper | HTML |
Common name | xylitol |
---|---|
Formula | C5 H12 O5 |
Calculated formula | C5 H12 O5 |
SMILES | O[C@H](C(O)[C@H](O)CO)CO |
Title of publication | Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol |
Authors of publication | Safari, Fatemeh; Katrusiak, Andrzej |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 2 |
a | 8.2993 ± 0.0003 Å |
b | 8.9697 ± 0.0004 Å |
c | 8.9693 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 667.69 ± 0.05 Å3 |
Cell temperature | 286 ± 0.1 K |
Ambient diffraction temperature | 286 ± 0.1 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 | 0.0369 |
Residual factor for significantly intense reflections | 0.0328 |
Weighted residual factors for significantly intense reflections | 0.0754 |
Weighted residual factors for all reflections included in the refinement | 0.0788 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
262343 (current) | 2021-03-02 | cif/ hkl/ Adding structures of 2108772, 2108773, 2108774, 2108775, 2108776, 2108777, 2108778, 2108779, 2108780, 2108781, 2108782 via cif-deposit CGI script. |
2108772.cif 2108772.hkl |
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Users of the data should acknowledge the original authors of the
structural data.