Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7211928
Preview
| Coordinates | 7211928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Suberic acid & imidazole |
|---|---|
| Chemical name | Suberic acid & imidazole |
| Formula | C30 H50 N4 O12 |
| Calculated formula | C30 H50 N4 O12 |
| SMILES | C(=O)(CCCCCCC(=O)[O-])O.c1[nH]cc[nH+]1.C(=O)(CCCCCCC(=O)O)[O-].c1[nH]cc[nH+]1.C(=O)(CCCCCCC(=O)O)O |
| Title of publication | A systematic study of the crystallisation products of a series of dicarboxylic acids with imidazole derivatives |
| Authors of publication | Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 898 |
| a | 8.7148 ± 0.0003 Å |
| b | 11.4826 ± 0.0003 Å |
| c | 16.9691 ± 0.0005 Å |
| α | 81.721 ± 0.002° |
| β | 81.814 ± 0.002° |
| γ | 77.987 ± 0.002° |
| Cell volume | 1632.45 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0908 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180450 (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 7/21/19. |
7211928.cif |
| 92498 | 2014-01-12 | cif/ Adding structures of 7211928, 7211929, 7211930, 7211931, 7211932, 7211933, 7211934, 7211935, 7211936, 7211937, 7211938, 7211939, 7211940, 7211941, 7211942, 7211943, 7211944, 7211945, 7211946 via cif-deposit CGI script. |
7211928.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.