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Information card for entry 7112232
Preview
| Coordinates | 7112232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 90K |
|---|---|
| Formula | C14 H30 N2 O10 |
| Calculated formula | C14 H30 N2 O10 |
| SMILES | C1OCCOCCOCCOCCOCCOC1.CN(=O)=O.CN(=O)=O |
| Title of publication | Uniaxial negative thermal expansion facilitated by weak host-guest interactions |
| Authors of publication | Emile R. Engel; Vincent J. Smith; Charl X. Bezuidenhout; Leonard J. Barbour |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 4238 |
| a | 9.3091 ± 0.0014 Å |
| b | 7.8112 ± 0.0012 Å |
| c | 13.619 ± 0.002 Å |
| α | 90° |
| β | 100.71 ± 0.002° |
| γ | 90° |
| Cell volume | 973.1 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Ambient diffracton pressure | 101.3 kPa |
| 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 | 0.0356 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
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