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Information card for entry 2100000
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| Coordinates | 2100000.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | gamma butyrolactone |
|---|---|
| Chemical name | 4-Hydroxybutyric acid gamma-Lactone |
| Formula | C4 H6 O2 |
| Calculated formula | C4 H6 O2 |
| Title of publication | X-ray powder diffraction structure determination of γ-butyrolactone at 180 K: phase-problem solution from the lattice energy minimization with two independent molecules |
| Authors of publication | Papoular, Robert J.; Allouchi, Hassan; Chagnes, Alexandre; Dzyabchenko, A.; Carré, Bernard; Lemordant, Daniel; Agafonov, Viatcheslav |
| Journal of publication | Acta Crystallographica Section B Structural Science |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 3 |
| Pages of publication | 312 - 320 |
| a | 10.1282 ± 0.0004 Å |
| b | 10.2303 ± 0.0005 Å |
| c | 8.31325 ± 0.00035 Å |
| α | 90° |
| β | 93.2908 ± 0.0017° |
| γ | 90° |
| Cell volume | 859.95 ± 0.07 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| RFsqd | 0.06663 |
| Goodness-of-fit parameter for all reflections | 1.29 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα1 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.