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Information card for entry 4508809
Preview
| Coordinates | 4508809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H34 N6 O3 |
|---|---|
| Calculated formula | C26 H34 N6 O3 |
| SMILES | O=C(Nc1cnccc1)NC(C)(C)c1cccc(c1)C(NC(=O)Nc1cnccc1)(C)C.OCC |
| Title of publication | Helical or Polar Guest-DependentZ‘ = 1.5 orZ‘ = 2 Forms of a Sterically Hindered Bis(urea) Clathrate |
| Authors of publication | Todd, Adam M.; Anderson, Kirsty M.; Byrne, Peter; Goeta, Andrés E.; Steed, Jonathan W. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 1750 |
| a | 11.6615 ± 0.0007 Å |
| b | 12.1566 ± 0.0007 Å |
| c | 18.5303 ± 0.0011 Å |
| α | 90° |
| β | 99.582 ± 0.001° |
| γ | 90° |
| Cell volume | 2590.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4508809.cif |
| 179624 | 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 4/50/88. |
4508809.cif |
| 96944 | 2014-01-29 | cif/ Adding structures of 4508809 via cif-deposit CGI script. |
4508809.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.