Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7222078
Preview
| Coordinates | 7222078.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H48 N6 O4 |
|---|---|
| Calculated formula | C36 H48 N6 O4 |
| SMILES | c1(c(c(ccc1)O)C)O.n1c(c(nc(c1C)C)C)C.n1ccc(N(C)C)cc1.c1(c(c(ccc1)O)C)O.n1ccc(N(C)C)cc1 |
| Title of publication | Combinatorial crystal synthesis of ternary solids based on 2-methylresorcinol |
| Authors of publication | Mir, Niyaz A.; Dubey, Ritesh; Tothadi, Srinu; Desiraju, Gautam R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 41 |
| Pages of publication | 7866 |
| a | 7.7071 ± 0.0019 Å |
| b | 8.9632 ± 0.0019 Å |
| c | 12.79 ± 0.002 Å |
| α | 78.86 ± 0.04° |
| β | 79.56 ± 0.04° |
| γ | 83.81 ± 0.04° |
| Cell volume | 850.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0831 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1703 |
| Weighted residual factors for all reflections included in the refinement | 0.2029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 171043 (current) | 2015-12-09 | cif/ Updating files of 7222059, 7222060, 7222061, 7222062, 7222063, 7222064, 7222065, 7222066, 7222067, 7222068, 7222069, 7222070, 7222071, 7222072, 7222073, 7222074, 7222075, 7222076, 7222077, 7222078, 7222079, 7222080 Original log message: Adding full bibliography for 7222059--7222080.cif. |
7222078.cif |
| 155836 | 2015-09-10 | cif/ Adding structures of 7222059, 7222060, 7222061, 7222062, 7222063, 7222064, 7222065, 7222066, 7222067, 7222068, 7222069, 7222070, 7222071, 7222072, 7222073, 7222074, 7222075, 7222076, 7222077, 7222078, 7222079, 7222080 via cif-deposit CGI script. |
7222078.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.