Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4502576
Preview
| Coordinates | 4502576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C28 H24 N4 O |
|---|---|
| Calculated formula | C28 H24 N4 O |
| SMILES | n1ccc(c2c(cc(c(c2)c2ccncc2)c2ccncc2)c2ccncc2)cc1.CCO |
| Title of publication | Structure and Topology Versatility of Metal−Organic Frameworks Based on Tetradentate Ligands Isolated from Hydrothermal Metal/Ligand Reactions |
| Authors of publication | Hu, Sheng; Meng, Zhao-Sha; Tong, Ming-Liang |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 1742 |
| a | 13.8997 ± 0.0018 Å |
| b | 14.854 ± 0.002 Å |
| c | 11.1887 ± 0.0014 Å |
| α | 90° |
| β | 102.556 ± 0.003° |
| γ | 90° |
| Cell volume | 2254.8 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0751 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4502576.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4502576.cif |
| 179556 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/25. |
4502576.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502576.cif |
| 36480 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502576, 4502577, 4502578, 4502579, 4502580 via cif-deposit CGI script. |
4502576.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.