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Information card for entry 2234550
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| Coordinates | 2234550.cif |
|---|---|
| Structure factors | 2234550.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Diammonio-1,2,3-trideoxy-<i>cis</i>-inositol sulfate |
|---|---|
| Formula | C6 H16 N2 O7 S |
| Calculated formula | C6 H16 N2 O7 S |
| SMILES | [C@@H]1(C[C@H]([C@H](C([C@H]1O)O)O)[NH3+])[NH3+].S(=O)(=O)([O-])[O-] |
| Title of publication | 1,3-Diammonio-1,2,3-trideoxy-<i>cis</i>-inositol sulfate |
| Authors of publication | Neis, Christian; Merten, Günter J.; Hegetschweiler, Kaspar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1425 - o1426 |
| a | 9.2151 ± 0.0018 Å |
| b | 6.6673 ± 0.0013 Å |
| c | 17.267 ± 0.004 Å |
| α | 90° |
| β | 101.46 ± 0.03° |
| γ | 90° |
| Cell volume | 1039.7 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0273 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0642 |
| Weighted residual factors for all reflections included in the refinement | 0.0656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/45. |
2234550.cif 2234550.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234550.cif 2234550.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234550.cif 2234550.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234550.cif 2234550.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234550.cif 2234550.hkl |
| 60020 | 2012-06-14 | cif/ Adding structures of 2234550 via cif-deposit CGI script. |
2234550.cif |
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Users of the data should acknowledge the original authors of the
structural data.