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Information card for entry 4022617
Preview
| Coordinates | 4022617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H24 N6 O6 |
|---|---|
| Calculated formula | C15 H24 N6 O6 |
| SMILES | C1(=O)N(c2c(c([nH+]c(n2)N)N)C(=O)N1)CCCCCCC.C(=O)[O-].C(=O)O |
| Title of publication | Janus-AT Bases: Synthesis, Self-Assembly, and Solid State Structures |
| Authors of publication | Ali Asadi; Brian O. Patrick; David M. Perrin |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 466 - 475 |
| a | 6.3387 ± 0.0007 Å |
| b | 9.724 ± 0.001 Å |
| c | 15.889 ± 0.002 Å |
| α | 84.087 ± 0.007° |
| β | 79.926 ± 0.007° |
| γ | 88.509 ± 0.006° |
| Cell volume | 959.1 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1016 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.2038 |
| Weighted residual factors for all reflections included in the refinement | 0.2326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4022617.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022617.cif |
| 178405 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/26. |
4022617.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022617.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022617.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022617.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022617.cif |
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Users of the data should acknowledge the original authors of the
structural data.