Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240948
Preview
| Coordinates | 2240948.cif |
|---|---|
| Structure factors | 2240948.hkl |
| Original IUCr paper | HTML |
| Common name | 2,3-Dimethylmaleic anhydride |
|---|---|
| Chemical name | 3,4-Dimethylfuran-2,5-dione |
| Formula | C6 H6 O3 |
| Calculated formula | C6 H6 O3 |
| SMILES | C1(=O)C(=C(C(=O)O1)C)C |
| Title of publication | Crystal structure of 2,3-dimethylmaleic anhydride: continuous chains of electrostatic attraction |
| Authors of publication | Wiscons, Ren A.; Zeller, Matthias; Rowsell, Jesse L. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 950 - 955 |
| a | 10.4087 ± 0.0018 Å |
| b | 8.5848 ± 0.0015 Å |
| c | 13.095 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1170.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240948.cif 2240948.hkl |
| 152449 | 2015-07-23 | cif/ hkl/ Adding structures of 2240948 via cif-deposit CGI script. |
2240948.cif 2240948.hkl |
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.