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Information card for entry 2105466
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| Coordinates | 2105466.cif |
|---|---|
| Structure factors | 2105466.hkl |
| Original IUCr paper | HTML |
| Chemical name | S-(+)-2-methylpiperazine |
|---|---|
| Formula | C5 H12 N2 |
| Calculated formula | C5 H12 N2 |
| SMILES | C[C@H]1CNCCN1 |
| Title of publication | Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine |
| Authors of publication | Reibenspies, Joseph; Bhuvanesh, Nattamai |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 288 - 293 |
| a | 5.209 ± 0.0004 Å |
| b | 8.4798 ± 0.0006 Å |
| c | 7.2037 ± 0.0005 Å |
| α | 90° |
| β | 105.254 ± 0.005° |
| γ | 90° |
| Cell volume | 306.99 ± 0.04 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180913 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/54. |
2105466.cif 2105466.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105466.cif 2105466.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2105466.cif 2105466.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2105466.cif 2105466.hkl |
| 86703 | 2013-07-11 | cif/ Adding structures of 2105465, 2105466, 2105467, 2105468 via cif-deposit CGI script. |
2105466.cif |
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Users of the data should acknowledge the original authors of the
structural data.