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Information card for entry 4101252
Preview
| Coordinates | 4101252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C17 H30 N4 O2 |
|---|---|
| Calculated formula | C17 H30 N4 O2 |
| SMILES | c1(=O)n(ccc(n1)NC(=O)NCCCCCC)CCCCCC |
| Title of publication | Quadruply hydrogen bonded cytosine modules for supramolecular applications. |
| Authors of publication | Lafitte, Valérie G H; Aliev, Abil E; Horton, Peter N; Hursthouse, Michael B; Bala, Kason; Golding, Peter; Hailes, Helen C |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 20 |
| Pages of publication | 6544 - 6545 |
| a | 4.5636 ± 0.0012 Å |
| b | 9.979 ± 0.003 Å |
| c | 20.116 ± 0.006 Å |
| α | 81.1 ± 0.03° |
| β | 86.46 ± 0.02° |
| γ | 88.48 ± 0.03° |
| Cell volume | 903.2 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0795 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101252.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. |
4101252.cif |
| 178758 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/12. |
4101252.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101252.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101252.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. |
4101252.cif |
| 396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101252.cif |
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Users of the data should acknowledge the original authors of the
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