Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7215960
Preview
| Coordinates | 7215960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H48 Cl2 Mg N4 O8 |
|---|---|
| Calculated formula | C22 H48 Cl2 Mg N4 O8 |
| SMILES | [Mg]([O]=C1N([C@H](C(=O)N)CC)C[C@@H](C1)CCC)([O]=C1N([C@H](C(=O)N)CC)C[C@@H](C1)CCC)([OH2])([OH2])([OH2])[OH2].[Cl-].[Cl-] |
| Title of publication | Ionic co-crystals of racetams: solid-state properties enhancement of neutral active pharmaceutical ingredients via addition of Mg2+ and Ca2+ chlorides |
| Authors of publication | Grepioni, Fabrizia; Wouters, Johan; Braga, Dario; Nanna, Saverio; Fours, Baptiste; Coquerel, Gérard; Longfils, Geraldine; Rome, Sandrine; Aerts, Luc; Quéré, Luc |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5887 |
| a | 8.863 ± 0.001 Å |
| b | 23.742 ± 0.002 Å |
| c | 8.907 ± 0.001 Å |
| α | 90° |
| β | 116.86 ± 0.01° |
| γ | 90° |
| Cell volume | 1672.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180490 (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 7/21/59. |
7215960.cif |
| 119402 | 2014-07-07 | cif/ Updating files of 7215960, 7215961, 7215962, 7215963 Original log message: Adding full bibliography for 7215960--7215963.cif. |
7215960.cif |
| 113863 | 2014-05-16 | cif/ Adding structures of 7215960, 7215961, 7215962, 7215963 via cif-deposit CGI script. |
7215960.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.