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Information card for entry 7219047
Preview
| Coordinates | 7219047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [5-(2'-Pyridinoyl)-6-(pyrid-2-yl)-5H-dipyrido[3,2-d:2',3'-f][1,3]diazepine] complex with Zn(hfac)2 |
|---|---|
| Formula | C32 H16 F12 N6 O5 Zn |
| Calculated formula | C32 H16 F12 N6 O5 Zn |
| SMILES | [Zn]123(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[n]1cccc2N=C(N(c4c([n]3ccc4)c12)C(=O)c1ncccc1)c1ncccc1 |
| Title of publication | Probing the reactivity of a 2,2′-bipyridyl-3,3′-bis-imine ligand by X-ray crystallography |
| Authors of publication | Wang, Jian; Hayward, John J.; Gumbau-Brisa, Roger; Wallis, John D.; Stoeckli-Evans, Helen; Pilkington, Melanie |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 1159 |
| a | 9.5227 ± 0.0008 Å |
| b | 12.9131 ± 0.0011 Å |
| c | 13.7732 ± 0.0011 Å |
| α | 80.759 ± 0.01° |
| β | 80.757 ± 0.01° |
| γ | 84.987 ± 0.01° |
| Cell volume | 1646.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0831 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.902 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219047.cif |
| 180521 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90. |
7219047.cif |
| 133216 | 2015-03-06 | cif/ Updating files of 7219043, 7219044, 7219045, 7219046, 7219047 Original log message: Adding full bibliography for 7219043--7219047.cif. |
7219047.cif |
| 128515 | 2014-12-11 | cif/ Adding structures of 7219043, 7219044, 7219045, 7219046, 7219047 via cif-deposit CGI script. |
7219047.cif |
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