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Information card for entry 2235884
Preview
| Coordinates | 2235884.cif |
|---|---|
| Structure factors | 2235884.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,6-Diazaoctane-1,8-diaminium diiodide |
|---|---|
| Formula | C6 H20 I2 N4 |
| Calculated formula | C6 H20 I2 N4 |
| SMILES | C(CNCCNCC[NH3+])[NH3+].[I-].[I-] |
| Title of publication | 3,6-Diazaoctane-1,8-diaminium diiodide |
| Authors of publication | Cukrowski, Ignacy; Adeyinka, Adedapo S.; Liles, David C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2387 |
| a | 8.1253 ± 0.0002 Å |
| b | 8.6138 ± 0.0002 Å |
| c | 18.9368 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1325.38 ± 0.05 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0521 |
| Weighted residual factors for all reflections included in the refinement | 0.0533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235884.cif 2235884.hkl |
| 181280 | 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 2/23/58. |
2235884.cif 2235884.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. |
2235884.cif 2235884.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235884.cif 2235884.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. | 2235884.cif 2235884.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235884.cif 2235884.hkl |
| 65959 | 2012-09-06 | cif/ Adding structures of 2235884 via cif-deposit CGI script. |
2235884.cif |
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Users of the data should acknowledge the original authors of the
structural data.