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Information card for entry 7705037
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| Coordinates | 7705037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (TPP)Zr(XbicH2).7(THF) |
|---|---|
| Chemical name | Tetraphenylporphyrin-(9,9-dimethylxanthene-4,5-bis(iminium)bis(4,6-ditertbutylcatecholato))zirconium(IV) hepta-tetrahydrofuran solvate |
| Formula | C117 H138 N6 O12 Zr |
| Calculated formula | C117 H138 N6 O12 Zr |
| Title of publication | Synthesis, dynamics and redox properties of eight-coordinate zirconium catecholate complexes. |
| Authors of publication | Do, Thomas H.; Brown, Seth N. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 33 |
| Pages of publication | 11648 - 11656 |
| a | 20.745 ± 0.003 Å |
| b | 17.732 ± 0.002 Å |
| c | 28.218 ± 0.004 Å |
| α | 90° |
| β | 108.601 ± 0.0018° |
| γ | 90° |
| Cell volume | 9838 ± 2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7705037.cif |
| 256071 | 2020-09-06 | cif/ Updating files of 7705037, 7705038 Original log message: Adding full bibliography for 7705037--7705038.cif. |
7705037.cif |
| 254850 | 2020-08-06 | cif/ Adding structures of 7705037, 7705038 via cif-deposit CGI script. |
7705037.cif |
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Users of the data should acknowledge the original authors of the
structural data.