Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512523
Preview
| Coordinates | 4512523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 N6 O |
|---|---|
| Calculated formula | C14 H14 N6 O |
| SMILES | Oc1c(cccc1)/C=N/CCn1c2ncnc(N)c2nc1 |
| Title of publication | Imine Component Based Modified Adenine Nucleobase–Metal Frameworks |
| Authors of publication | Pratibha,; Verma, Sandeep |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 510 |
| a | 12.7519 ± 0.0012 Å |
| b | 12.3485 ± 0.001 Å |
| c | 8.4764 ± 0.0008 Å |
| α | 90° |
| β | 95.064 ± 0.002° |
| γ | 90° |
| Cell volume | 1329.5 ± 0.2 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 | 0.0974 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512523.cif |
| 179672 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25. |
4512523.cif |
| 130441 | 2015-02-04 | cif/ Updating files of 4512523, 4512524, 4512525, 4512526, 4512527, 4512528 Original log message: Adding full bibliography for 4512523--4512528.cif. |
4512523.cif |
| 129101 | 2014-12-30 | cif/ Adding structures of 4512523, 4512524, 4512525, 4512526, 4512527, 4512528 via cif-deposit CGI script. |
4512523.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.