Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7155963
Preview
| Coordinates | 7155963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H42 Cl2 N6 O3 |
|---|---|
| Calculated formula | C31 H42 Cl2 N6 O3 |
| SMILES | C1(=C(Nc2ccccc2)Nc2ccccc2)C(=O)N=C(NC1=O)NC(=O)NCCCCCCCCCCCC.ClCCl |
| Title of publication | A Modular Approach Towards Functionalized Highly Stable Self-complementary Quadruple Hydrogen Bonded Systems |
| Authors of publication | Rayavarapu, Suresh; Kheria, Sanjeev; Shinde, Dinesh R.; Gonnade, Rajesh G.; Sanjayan, G. J. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2017 |
| a | 9.3827 ± 0.0004 Å |
| b | 11.1 ± 0.0006 Å |
| c | 16.5626 ± 0.0009 Å |
| α | 73.523 ± 0.002° |
| β | 84.484 ± 0.002° |
| γ | 73.317 ± 0.002° |
| Cell volume | 1584.29 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0866 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203032 (current) | 2017-11-10 | cif/ Adding structures of 7155961, 7155962, 7155963 via cif-deposit CGI script. |
7155963.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.