Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519809
Preview
| Coordinates | 1519809.cif |
|---|
| Formula | C22 H48 N8 O6 |
|---|---|
| Calculated formula | C22 H48 N8 O6 |
| SMILES | O=C(N)CCN1CCN(CCN(CCN(CCC(=O)N)CC1)CCC(=O)N)CCC(=O)N.OC.OC |
| Title of publication | C20H40N8O4 . 2(CH4O) |
| Authors of publication | Taylor, P. G.; Male, Louise; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2007 |
| Pages of publication | 334 |
| a | 8.8971 ± 0.0004 Å |
| b | 9.597 ± 0.0004 Å |
| c | 9.8882 ± 0.0003 Å |
| α | 64.918 ± 0.002° |
| β | 81.546 ± 0.002° |
| γ | 68.435 ± 0.002° |
| Cell volume | 711.13 ± 0.05 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 137111 (current) | 2015-05-21 | cif/ Adding structures of 1519809 via cif-deposit CGI script. |
1519809.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.