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Information card for entry 2237729
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| Coordinates | 2237729.cif |
|---|---|
| Structure factors | 2237729.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[(μ~4~-1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol)sodium] bromide] |
|---|---|
| Formula | C6 H15 Br N3 Na O3 |
| Calculated formula | C6 H15 Br N3 Na O3 |
| SMILES | [Br-].[C@@H]1([C@@H](O)[C@H]([C@H]([C@H]([C@H]1O)N)O)N)N.[Na+] |
| Title of publication | Poly[[(μ~4~-1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol)sodium] bromide] |
| Authors of publication | Reiss, Guido J.; Hegetschweiler, Kaspar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | m185 - m186 |
| a | 8.0491 ± 0.001 Å |
| b | 8.0491 ± 0.001 Å |
| c | 8.8953 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 499.1 ± 0.13 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 159 |
| Hermann-Mauguin space group symbol | P 3 1 c |
| Hall space group symbol | P 3 -2c |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (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 2/23/77. |
2237729.cif 2237729.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. |
2237729.cif 2237729.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. |
2237729.cif 2237729.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237729.cif 2237729.hkl |
| 85489 | 2013-05-07 | cif/ Adding structures of 2237729 via cif-deposit CGI script. |
2237729.cif |
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Users of the data should acknowledge the original authors of the
structural data.