Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7112234
Preview
No preview available: file is not found.
| Coordinates | Coordinates are not available: file is not found. |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 150K |
|---|---|
| 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 | 9.2849 ± 0.0012 Å |
| b | 7.9079 ± 0.001 Å |
| c | 13.6739 ± 0.0018 Å |
| α | 90° |
| β | 100.818 ± 0.002° |
| γ | 90° |
| Cell volume | 986.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
Version history is temporarily not available due to server issues.
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.