Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7245423
Preview
| Coordinates | 7245423.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H6 N6 |
|---|---|
| Calculated formula | C5 H6 N6 |
| SMILES | n1c(N)c2nc[nH]c2nc1N |
| Title of publication | Sustainable solid form screening: mechanochemical control over nucleobase hydrogen-bonded organic framework polymorphism |
| Authors of publication | Stolar, Tomislav; Alić, Jasna; Lončarić, Ivor; Etter, Martin; Jung, Dahee; Farha, Omar K.; Đilović, Ivica; Meštrović, Ernest; Užarević, Krunoslav |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 10.7265 ± 0.0005 Å |
| b | 11.3448 ± 0.0002 Å |
| c | 11.6327 ± 0.0004 Å |
| α | 109.619 ± 0.003° |
| β | 108.625 ± 0.003° |
| γ | 107.919 ± 0.003° |
| Cell volume | 1118.77 ± 0.09 Å3 |
| Cell temperature | 169.99 ± 0.1 K |
| Ambient diffraction temperature | 169.99 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0804 |
| Weighted residual factors for significantly intense reflections | 0.2401 |
| Weighted residual factors for all reflections included in the refinement | 0.2466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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 |
|---|---|---|---|
| 295862 (current) | 2024-11-09 | cif/7: Fixing Z values and formulae |
7245423.cif |
| 277605 | 2022-09-03 | cif/ Adding structures of 7245421, 7245422, 7245423, 7245424 via cif-deposit CGI script. |
7245423.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.