Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7221827
Preview
| Coordinates | 7221827.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cyt:phen |
|---|---|
| Chemical name | Cytosine:1,-10-phenanthroline |
| Formula | C16 H13 N5 O |
| Calculated formula | C16 H13 N5 O |
| SMILES | [nH]1c(=O)nc(cc1)N.c1ccc2ccc3cccnc3c2n1 |
| Title of publication | Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation |
| Authors of publication | Hoxha, Kreshnik; Case, David H.; Day, Graeme M.; Prior, Timothy J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 37 |
| Pages of publication | 7130 |
| a | 20.765 ± 0.002 Å |
| b | 9.4741 ± 0.0005 Å |
| c | 14.1307 ± 0.0013 Å |
| α | 90° |
| β | 101.612 ± 0.008° |
| γ | 90° |
| Cell volume | 2723 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1033 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1524 |
| Weighted residual factors for all reflections included in the refinement | 0.1684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.865 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221827.cif |
| 171068 | 2015-12-09 | cif/ Updating files of 7221827 Original log message: Adding full bibliography for 7221827.cif. |
7221827.cif |
| 153533 | 2015-08-20 | cif/ Adding structures of 7221827 via cif-deposit CGI script. |
7221827.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.