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Information card for entry 7705793
Preview
| Coordinates | 7705793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 N2 O2 |
|---|---|
| Calculated formula | C21 H16 N2 O2 |
| SMILES | O=C(OCC)c1ccc(c2c3c(nccc3)c3ncccc3c2)cc1 |
| Title of publication | A valence tautomeric cobalt-dioxolene complex with an anchoring group for prospective chemical grafting to metal oxides. |
| Authors of publication | Mörtel, Max; Seller, Michael; Heinemann, Frank W.; Khusniyarov, Marat M. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 48 |
| Pages of publication | 17532 - 17536 |
| a | 10.9 ± 0.0004 Å |
| b | 10.3872 ± 0.0003 Å |
| c | 15.0631 ± 0.0005 Å |
| α | 90° |
| β | 102.886 ± 0.002° |
| γ | 90° |
| Cell volume | 1662.5 ± 0.1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0794 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7705793.cif |
| 260757 | 2021-01-07 | cif/ Updating files of 7705793, 7705794, 7705795 Original log message: Adding full bibliography for 7705793--7705795.cif. |
7705793.cif |
| 259400 | 2020-12-01 | cif/ Adding structures of 7705793, 7705794, 7705795 via cif-deposit CGI script. |
7705793.cif |
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Users of the data should acknowledge the original authors of the
structural data.