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Information card for entry 4513599
Preview
| Coordinates | 4513599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Pyrrolidine hexahydrate - LT phase at 150K |
|---|---|
| Chemical name | Pyrrolidine hexahydrate - low temperature phase at 150K |
| Formula | C4 H21 N O6 |
| Calculated formula | C4 H21 N O6 |
| SMILES | C1CCCN1.O.O.O.O.O.O |
| Title of publication | Pyrrolidine and Its Hydrates in the Solid State |
| Authors of publication | Dobrzycki, Lukasz; Taraszewska, Paulina; Boese, Roland; Cyrański, Michał K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 4804 |
| a | 7.7773 ± 0.0012 Å |
| b | 8.1088 ± 0.0012 Å |
| c | 8.6962 ± 0.0013 Å |
| α | 90° |
| β | 103.605 ± 0.004° |
| γ | 90° |
| Cell volume | 533.03 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513599.cif |
| 170040 | 2015-11-06 | cif/ Updating files of 4513593, 4513594, 4513595, 4513596, 4513597, 4513598, 4513599, 4513600, 4513601, 4513602, 4513603 Original log message: Adding full bibliography for 4513593--4513603.cif. |
4513599.cif |
| 154292 | 2015-09-05 | cif/ Adding structures of 4513593, 4513594, 4513595, 4513596, 4513597, 4513598, 4513599, 4513600, 4513601, 4513602, 4513603 via cif-deposit CGI script. |
4513599.cif |
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Users of the data should acknowledge the original authors of the
structural data.