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Information card for entry 7112233
Preview
| Coordinates | 7112233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 120K |
|---|---|
| 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 | 9.2976 ± 0.0013 Å |
| b | 7.8579 ± 0.0011 Å |
| c | 13.6419 ± 0.0019 Å |
| α | 90° |
| β | 100.755 ± 0.002° |
| γ | 90° |
| Cell volume | 979.2 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112233.cif |
| 288505 | 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. |
7112233.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. |
7112233.cif |
| 126140 | 2014-11-01 | cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries. |
7112233.cif |
| 108412 | 2014-04-01 | cif/ Adding structures of 7112232, 7112233, 7112234, 7112235, 7112236, 7112237, 7112238, 7112239, 7112240, 7112241 via cif-deposit CGI script. |
7112233.cif |
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Users of the data should acknowledge the original authors of the
structural data.