Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504351
Preview
| Coordinates | 1504351.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,1-dichloroethane |
|---|---|
| Chemical name | 1,1-dichloroethane |
| Formula | C2 H4 Cl2 |
| Calculated formula | C2 H4 Cl2 |
| SMILES | C(C)(Cl)Cl |
| Title of publication | 1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts? |
| Authors of publication | Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2008 |
| Journal volume | 112 |
| Journal issue | 4 |
| Pages of publication | 1184 - 1188 |
| a | 7.3833 ± 0.001 Å |
| b | 9.0641 ± 0.0011 Å |
| c | 5.6461 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 377.85 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 1510000 kPa |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504351.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504351.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504351.cif |
| 41976 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504348, 1504349, 1504350, 1504351 via cif-deposit CGI script. |
1504351.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.