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Information card for entry 2229488
Preview
| Coordinates | 2229488.cif |
|---|---|
| Structure factors | 2229488.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5,7,7,12,14,14-Hexamethyl-4,8-diaza-1,11-diazoniocyclotetradeca-4,11-diene diiodide dihydrate |
|---|---|
| Formula | C16 H38 I2 N4 O2 |
| Calculated formula | C16 H38 I2 N4 O2 |
| SMILES | C1CN=C(CC(C)(C)[NH2+]CCN=C(CC([NH2+]1)(C)C)C)C.[I-].O.[I-].O |
| Title of publication | 5,7,7,12,14,14-Hexamethyl-4,8-diaza-1,11-diazoniocyclotetradeca-4,11-diene diiodide dihydrate |
| Authors of publication | Kennedy, Alan R.; Lutta, Samwel T.; Morrison, Catriona A.; Okoth, Maurice O.; Orang'o, Daniel M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o682 - o683 |
| a | 8.4098 ± 0.0003 Å |
| b | 8.7252 ± 0.0002 Å |
| c | 8.7724 ± 0.0003 Å |
| α | 74.673 ± 0.002° |
| β | 66.267 ± 0.001° |
| γ | 75.809 ± 0.002° |
| Cell volume | 561.24 ± 0.03 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0203 |
| Residual factor for significantly intense reflections | 0.0194 |
| Weighted residual factors for significantly intense reflections | 0.0458 |
| Weighted residual factors for all reflections included in the refinement | 0.0464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229488.cif 2229488.hkl |
| 181215 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/94. |
2229488.cif 2229488.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229488.cif 2229488.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229488.cif 2229488.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. | 2229488.cif 2229488.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229488.cif 2229488.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229488.cif 2229488.hkl |
| 17546 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229488 via cif-deposit CGI script. |
2229488.cif |
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Users of the data should acknowledge the original authors of the
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