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Information card for entry 4504634
Preview
| Coordinates | 4504634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-dimethylammonium,8-dimethylaminonaphthalene barbiturate methanol trisolvate |
|---|---|
| Formula | C75 H100 N16 O15 |
| Calculated formula | C75 H100 N16 O15 |
| SMILES | O=C1NC(=O)NC([O-])=C1.[NH+](c1cccc2c1c(N(C)C)ccc2)(C)C.OC |
| Title of publication | The Importance of Weak C−H···O Bonds and π···π Stacking Interactions in the Formation of Organic 1,8-Bis(dimethylamino)naphthalene Complexes withZ‘ > 1 |
| Authors of publication | Nichol, Gary S.; Clegg, William |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 451 |
| a | 11.441 ± 0.0013 Å |
| b | 24.191 ± 0.003 Å |
| c | 27.218 ± 0.003 Å |
| α | 90° |
| β | 91.367 ± 0.0016° |
| γ | 90° |
| Cell volume | 7531 ± 1.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1444 |
| Weighted residual factors for all reflections included in the refinement | 0.1558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.6751 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504634.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. |
4504634.cif |
| 179581 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/46. |
4504634.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504634.cif |
| 47448 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504632, 4504633, 4504634, 4504635 via cif-deposit CGI script. |
4504634.cif |
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Users of the data should acknowledge the original authors of the
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