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Information card for entry 7052894
Preview
| Coordinates | 7052894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 B Zr |
|---|---|
| Calculated formula | C13 H15 B Zr |
| SMILES | [Zr]123456789%10%11([cH]%12[cH]1[cH]2[cH]3[cH]4[cH]5[cH]6%12)[CH]1=[CH]7[CH]8=[CH]9[CH]%10=[B]1%11C |
| Title of publication | Boratatrozircenes: cycloheptatrienyl zirconium boratabenzene sandwich complexes – evaluation of potential η6–η5 hapticity interconversions |
| Authors of publication | Glöckner, Andreas; Cui, Peng; Chen, Yaofeng; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, Matthias |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2012 |
| Journal volume | 36 |
| Journal issue | 6 |
| Pages of publication | 1392 |
| a | 8.197 ± 0.0008 Å |
| b | 12.4418 ± 0.00014 Å |
| c | 21.9418 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2237.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0187 |
| Residual factor for significantly intense reflections | 0.018 |
| Weighted residual factors for significantly intense reflections | 0.0475 |
| Weighted residual factors for all reflections included in the refinement | 0.048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052894.cif |
| 180082 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052894.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052894.cif |
| 60470 | 2012-06-14 | cif/ Adding structures of 7052894, 7052895, 7052896, 7052897 via cif-deposit CGI script. |
7052894.cif |
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Users of the data should acknowledge the original authors of the
structural data.