Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501619
Preview
| Coordinates | 1501619.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H36 N6 O14 |
|---|---|
| Calculated formula | C48 H36 N6 O14 |
| SMILES | O=N(=O)c1ccc(c2c(c(c(c(c2c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)cc1.O=C(C)C.O=C(C)C |
| Title of publication | The potential of intermolecular N/O interactions of nitro groups in crystal engineering, as revealed by structures of hexakis(4-nitrophenyl)benzene |
| Authors of publication | Eric Gagnon; Thierry Maris; Kenneth E. Maly; James D. Wuest |
| Journal of publication | Tetrahedron |
| Year of publication | 2007 |
| Journal volume | 63 |
| Pages of publication | 6603 - 6613 |
| a | 11.18 ± 0.02 Å |
| b | 20.59 ± 0.03 Å |
| c | 20.07 ± 0.04 Å |
| α | 90° |
| β | 104.74 ± 0.07° |
| γ | 90° |
| Cell volume | 4468 ± 14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.063 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1575 |
| Weighted residual factors for all reflections included in the refinement | 0.167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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.