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Information card for entry 4502976
Preview
| Coordinates | 4502976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C67 H62 Cl2 N8 O9 Zn |
|---|---|
| Calculated formula | C67 H62 Cl2 N8 O9 Zn |
| SMILES | [Zn]([n]1cn(c(c1c1ccccc1)c1ccccc1)C)([n]1cn(c(c1c1ccccc1)c1ccccc1)C)([n]1cn(c(c1c1ccccc1)c1ccccc1)C)[n]1cn(c(c1c1ccccc1)c1ccccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C |
| Title of publication | A Systematic Evaluation of the Interplay of Weak and Strong Supramolecular Interactions in a Series of Co(II) and Zn(II) Complexes Tuned by Ligand Modification |
| Authors of publication | Kounavi, Konstantina A.; Manos, Manolis J.; Moushi, Eleni E.; Kitos, Alexandros A.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 429 |
| a | 13.6132 ± 0.0003 Å |
| b | 21.9563 ± 0.0004 Å |
| c | 22.3675 ± 0.0004 Å |
| α | 67.168 ± 0.0018° |
| β | 89.2664 ± 0.0015° |
| γ | 75.9662 ± 0.0017° |
| Cell volume | 5953 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1033 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.81 |
| 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. |
4502976.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4502976.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502976.cif |
| 37806 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502958, 4502959, 4502960, 4502961, 4502962, 4502963, 4502964, 4502965, 4502966, 4502967, 4502968, 4502969, 4502970, 4502971, 4502972, 4502973, 4502974, 4502975, 4502976, 4502977, 4502978, 4502979, 4502980 via cif-deposit CGI script. |
4502976.cif |
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Users of the data should acknowledge the original authors of the
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