Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7207485
Preview
| Coordinates | 7207485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | dichloromethane cyclohexanone co-crystal |
|---|---|
| Chemical name | dichloromethane cyclohexanone clathrate (1:1) |
| Formula | C7 H12 Cl2 O |
| Calculated formula | C7 H12 Cl2 O |
| SMILES | O=C1CCCCC1.ClCCl |
| 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 | 6.2893 ± 0.0006 Å |
| b | 7.8029 ± 0.0009 Å |
| c | 10.3006 ± 0.0013 Å |
| α | 103.76 ± 0.01° |
| β | 103.15 ± 0.01° |
| γ | 98.4 ± 0.01° |
| Cell volume | 467.28 ± 0.1 Å3 |
| Cell temperature | 180 ± 0.2 K |
| Ambient diffraction temperature | 180 ± 0.2 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 | 0.0453 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
7207485.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207485.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. |
7207485.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.