Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7244034
Preview
| Coordinates | 7244034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H25 N5 O2 |
|---|---|
| Calculated formula | C30 H27 N5 O2 |
| SMILES | Oc1ccc(C(=O)N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.N#CC.N#CC |
| Title of publication | Supramolecular helical self-assembly of small peptides |
| Authors of publication | Giri, Rajat Subhra; Mandal, Bhubaneswar |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 1 |
| Pages of publication | 10 - 32 |
| a | 11.5136 ± 0.0005 Å |
| b | 14.4562 ± 0.0005 Å |
| c | 16.368 ± 0.0006 Å |
| α | 75.824 ± 0.003° |
| β | 85.556 ± 0.003° |
| γ | 89.48 ± 0.003° |
| Cell volume | 2633.3 ± 0.18 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 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 | 0.0949 |
| Residual factor for significantly intense reflections | 0.0727 |
| Weighted residual factors for significantly intense reflections | 0.1927 |
| Weighted residual factors for all reflections included in the refinement | 0.2035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.249 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292638 (current) | 2024-06-28 | cif/7: Fixing Z values and formulae |
7244034.cif |
| 272604 | 2022-02-04 | cif/ Updating files of 7244034, 7244035 Original log message: Adding full bibliography for 7244034--7244035.cif. |
7244034.cif |
| 271332 | 2021-12-11 | cif/ Adding structures of 7244034, 7244035 via cif-deposit CGI script. |
7244034.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.