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Information card for entry 4502980
Preview
| Coordinates | 4502980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H64 Cl8 N8 O11 Zn |
|---|---|
| Calculated formula | C66 H64 Cl8 N8 O11 Zn |
| SMILES | [Zn]([n]1c[nH]c(c1c1ccccc1)c1ccccc1)([n]1c[nH]c(c1c1ccccc1)c1ccccc1)([n]1c[nH]c(c1c1ccccc1)c1ccccc1)[n]1c[nH]c(c1c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.OCC.OCC.O |
| 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 | 12.7797 ± 0.0003 Å |
| b | 12.0442 ± 0.0003 Å |
| c | 44.9891 ± 0.0011 Å |
| α | 90° |
| β | 91.257 ± 0.002° |
| γ | 90° |
| Cell volume | 6923.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0784 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1632 |
| Weighted residual factors for all reflections included in the refinement | 0.1685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4502980.cif |
| 179560 | 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 4/50/29. |
4502980.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502980.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. |
4502980.cif |
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Users of the data should acknowledge the original authors of the
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