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Information card for entry 4504643
Preview
| Coordinates | 4504643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | [N-(2-pyridyl)acetamide]2, heptanedioic acid |
|---|---|
| Formula | C21 H28 N4 O6 |
| Calculated formula | C21 H28 N4 O6 |
| SMILES | n1c(NC(=O)C)cccc1.n1c(NC(=O)C)cccc1.C(=O)(O)CCCCCC(=O)O |
| Title of publication | 2-Acetaminopyridine: A Highly Effective Cocrystallizing Agent |
| Authors of publication | Aakeröy, Christer B.; Hussain, Izhar; Desper, John |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 474 |
| a | 14.3348 ± 0.0006 Å |
| b | 16.1008 ± 0.0007 Å |
| c | 18.8047 ± 0.0012 Å |
| α | 90° |
| β | 90.002 ± 0.001° |
| γ | 90° |
| Cell volume | 4340.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0572 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.1368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4504643.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. |
4504643.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504643.cif |
| 47453 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504640, 4504641, 4504642, 4504643, 4504644, 4504645, 4504646, 4504647 via cif-deposit CGI script. |
4504643.cif |
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Users of the data should acknowledge the original authors of the
structural data.