Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7112240
Preview
| Coordinates | 7112240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 90K |
|---|---|
| Formula | C14 H30 I2 O6 |
| Calculated formula | C14 H30 I2 O6 |
| SMILES | C1OCCOCCOCCOCCOCCOC1.CI.CI |
| 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 | 8.9459 ± 0.0004 Å |
| b | 8.4921 ± 0.0003 Å |
| c | 14.2485 ± 0.0005 Å |
| α | 90° |
| β | 107.082 ± 0.002° |
| γ | 90° |
| Cell volume | 1034.7 ± 0.07 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 | 0.0165 |
| Residual factor for significantly intense reflections | 0.0154 |
| Weighted residual factors for significantly intense reflections | 0.0386 |
| Weighted residual factors for all reflections included in the refinement | 0.0391 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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 |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7112240.cif |
| 180236 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22. |
7112240.cif |
| 126140 | 2014-11-01 | cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries. |
7112240.cif |
| 108412 | 2014-04-01 | cif/ Adding structures of 7112232, 7112233, 7112234, 7112235, 7112236, 7112237, 7112238, 7112239, 7112240, 7112241 via cif-deposit CGI script. |
7112240.cif |
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.