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Information card for entry 4003262
Preview
| Coordinates | 4003262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 200K |
|---|---|
| Formula | C14 H30 I2 O6 |
| Calculated formula | C14 H30 I2 O6 |
| SMILES | C1OCCOCCOCCOCCOCCOC1.CI.CI |
| Title of publication | Thermoresponsive Organic Inclusion Compounds: Modification of Thermal Expansion Behavior by Simple Guest Replacement |
| Authors of publication | Engel, Emile R.; Smith, Vincent J.; Bezuidenhout, Charl X.; Barbour, Leonard J. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2016 |
| Journal volume | 28 |
| Journal issue | 14 |
| Pages of publication | 5073 |
| a | 9.0205 ± 0.0006 Å |
| b | 8.5963 ± 0.0004 Å |
| c | 14.2881 ± 0.0008 Å |
| α | 90° |
| β | 107.101 ± 0.003° |
| γ | 90° |
| Cell volume | 1058.96 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections included in the refinement | 0.0574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003262.cif |
| 231467 | 2019-11-22 | cif/ Adding structures of 4003262 via cif-deposit CGI script. |
4003262.cif |
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Users of the data should acknowledge the original authors of the
structural data.