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Information card for entry 7211798
Preview
| Coordinates | 7211798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cyclopentanone chloroform clathrate (1:1) |
|---|---|
| Chemical name | cyclopentanone chloroform clathrate (1:1) |
| Formula | C6 H9 Cl3 O |
| Calculated formula | C6 H9 Cl3 O |
| SMILES | ClC(Cl)Cl.O=C1CCCC1 |
| 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 | 9.9104 ± 0.0013 Å |
| b | 9.6599 ± 0.0014 Å |
| c | 10.1505 ± 0.0015 Å |
| α | 90° |
| β | 106.05 ± 0.02° |
| γ | 90° |
| Cell volume | 933.9 ± 0.2 Å3 |
| Cell temperature | 178 ± 1 K |
| Ambient diffraction temperature | 178 ± 1 K |
| 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180448 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/17. |
7211798.cif |
| 92394 | 2014-01-12 | cif/ Adding structures of 7211797, 7211798, 7211799, 7211800, 7211801, 7211802 via cif-deposit CGI script. |
7211798.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.