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Information card for entry 4508291
Preview
| Coordinates | 4508291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | DIBD UIC 298K |
|---|---|
| Formula | C10 H28 I2 N12 O6 |
| Calculated formula | C10 H28 I2 N12 O6 |
| SMILES | C(=C\C=C\I)/I.C(=O)(N)N.C(=O)(N)N.O=C(N)N.C(=O)(N)N.C(=O)(N)N.C(=O)(N)N |
| Title of publication | Commensurate Urea Inclusion Crystals with the Guest (E,E)-1,4-Diiodo-1,3-Butadiene |
| Authors of publication | Lashua, Amanda F.; Smith, Tiffany M.; Hu, Hegui; Wei, Lihui; Allis, Damian G.; Sponsler, Michael B.; Hudson, Bruce S. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3852 |
| a | 8.2184 ± 0.0012 Å |
| b | 11.0206 ± 0.0015 Å |
| c | 13.9866 ± 0.0019 Å |
| α | 90° |
| β | 90.387 ± 0.003° |
| γ | 90° |
| Cell volume | 1266.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1487 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| 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. |
4508291.cif |
| 179618 | 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 4/50/82. |
4508291.cif |
| 88993 | 2013-10-09 | cif/ Adding structures of 4508291 via cif-deposit CGI script. |
4508291.cif |
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Users of the data should acknowledge the original authors of the
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