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Information card for entry 2008088
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| Coordinates | 2008088.cif |
|---|---|
| Structure factors | 2008088.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3,-Diamino-5-ammonio-1,3,5-trideoxy-cis-inositol iodide |
|---|---|
| Formula | C6 H16 I N3 O3 |
| Calculated formula | C6 H16 I N3 O3 |
| SMILES | [I-].OC1C(N)C(O)C(N)C(O)C1[NH3+] |
| Title of publication | 1,3-Diamino-5-ammonio-1,3,5-trideoxy-<i>cis</i>-inositol iodide |
| Authors of publication | Guido J. Reiß; Kaspar Hegetschweiler; Jürgen Sander |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 1 |
| Pages of publication | 123 - 126 |
| a | 10.2987 ± 0.0008 Å |
| b | 10.1307 ± 0.0006 Å |
| c | 11.1151 ± 0.0008 Å |
| α | 90° |
| β | 115.338 ± 0.007° |
| γ | 90° |
| Cell volume | 1048.11 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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