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Information card for entry 2019445
Preview
| Coordinates | 2019445.cif |
|---|---|
| Structure factors | 2019445.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,3-Diamino-5-azaniumyl-1,3,5-trideoxy-<i>cis</i>-inositol iodide–1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol–water (1/1/1) |
|---|---|
| Formula | C12 H33 I N6 O7 |
| Calculated formula | C12 H33 I N6 O7 |
| SMILES | [I-].OC1C(N)C(O)C(N)C(O)C1N.C1(O)C(N)C(O)C(N)C(O)C1[NH3+].O |
| Title of publication | Hydrogen bonding in polyamino-polyalcohols: a monohydrated cocrystal of 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-<i>cis</i>-inositol iodide and 1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol |
| Authors of publication | Neis, Christian; Hegetschweiler, Kaspar |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 396 - 399 |
| a | 9.5055 ± 0.0004 Å |
| b | 9.9638 ± 0.0004 Å |
| c | 11.0646 ± 0.0005 Å |
| α | 88.679 ± 0.002° |
| β | 76.223 ± 0.002° |
| γ | 73.819 ± 0.002° |
| Cell volume | 976.42 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0205 |
| Residual factor for significantly intense reflections | 0.0195 |
| Weighted residual factors for significantly intense reflections | 0.0545 |
| Weighted residual factors for all reflections included in the refinement | 0.0551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019445.cif 2019445.hkl |
| 181864 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019445.cif 2019445.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019445.cif 2019445.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019445.cif 2019445.hkl |
| 108742 | 2014-04-03 | cif/ hkl/ Adding structures of 2019445 via cif-deposit CGI script. |
2019445.cif 2019445.hkl |
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Users of the data should acknowledge the original authors of the
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