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Information card for entry 7207487
Preview
| Coordinates | 7207487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | dichloromethane methylethylketone co-crystal |
|---|---|
| Chemical name | dichloromethane butanone-2 clathrate (1:1) |
| Formula | C5 H10 Cl2 O |
| Calculated formula | C5 H10 Cl2 O |
| SMILES | ClCCl.O=C(C)CC |
| Title of publication | Low melting molecular complexes. The structures of molecular complexes of tri- and di-chloromethanes with small ketones and 1,4-dioxane |
| Authors of publication | Yufit, D. S.; Howard, J. A. K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 6 |
| Pages of publication | 2003 |
| a | 8.5922 ± 0.0011 Å |
| b | 12.7617 ± 0.0018 Å |
| c | 7.6903 ± 0.0009 Å |
| α | 90° |
| β | 102.77 ± 0.02° |
| γ | 90° |
| Cell volume | 822.4 ± 0.2 Å3 |
| Cell temperature | 160 ± 0.2 K |
| Ambient diffraction temperature | 160 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0648 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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 |
|---|---|---|---|
| 180405 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/74. |
7207487.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207487.cif |
| 37654 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7207483, 7207484, 7207485, 7207486, 7207487, 7207488, 7207489, 7207490, 7207491 via cif-deposit CGI script. |
7207487.cif |
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Users of the data should acknowledge the original authors of the
structural data.