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Information card for entry 7206441
Preview
| Coordinates | 7206441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | pyrrolidine |
|---|---|
| Chemical name | azacyclopentane |
| Formula | C4 H9 N |
| Calculated formula | C4 H9 N |
| SMILES | N1CCCC1 |
| Title of publication | Pressure-induced pseudorotation in crystalline pyrrolidine. |
| Authors of publication | Dziubek, Kamil F.; Katrusiak, Andrzej |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 34 |
| Pages of publication | 15428 - 15431 |
| a | 7.702 ± 0.002 Å |
| b | 4.938 ± 0.001 Å |
| c | 10.572 ± 0.002 Å |
| α | 94.37 ± 0.03° |
| β | 98.54 ± 0.03° |
| γ | 99.59 ± 0.03° |
| Cell volume | 389.96 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 1500000 kPa |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1324 |
| Residual factor for significantly intense reflections | 0.0764 |
| Weighted residual factors for significantly intense reflections | 0.1652 |
| Weighted residual factors for all reflections included in the refinement | 0.192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180395 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64. |
7206441.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206441.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206441.cif |
| 27371 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7206439, 7206440, 7206441 via cif-deposit CGI script. |
7206441.cif |
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Users of the data should acknowledge the original authors of the
structural data.