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Information card for entry 7211799
Preview
| Coordinates | 7211799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cyclohexanone chloroform clathrate (1:1) |
|---|---|
| Chemical name | cyclohexanone chloroform clathrate (1:1) |
| Formula | C7 H11 Cl3 O |
| Calculated formula | C7 H11 Cl3 O |
| SMILES | ClC(Cl)Cl.O=C1CCCCC1 |
| Title of publication | Low-melting molecular complexes of chloroform |
| Authors of publication | Yufit, D. S.; Howard, J. A. K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 737 |
| a | 6.044 ± 0.0012 Å |
| b | 9.0987 ± 0.0018 Å |
| c | 9.5963 ± 0.0019 Å |
| α | 98.82 ± 0.03° |
| β | 100.43 ± 0.03° |
| γ | 97.22 ± 0.03° |
| Cell volume | 506.44 ± 0.19 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0816 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7211799.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7211799.cif |
| 92394 | 2014-01-12 | cif/ Adding structures of 7211797, 7211798, 7211799, 7211800, 7211801, 7211802 via cif-deposit CGI script. |
7211799.cif |
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Users of the data should acknowledge the original authors of the
structural data.