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Information card for entry 7022360
Preview
| Coordinates | 7022360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H31 N Zr |
|---|---|
| Calculated formula | C21 H31 N Zr |
| SMILES | [Zr]123456789%10([N]%11[C]7(=[C]8([C]9(=[C]%10%11C(C)(C)C)C)C)C(C)(C)C)[CH]7=[CH]6[CH]5=[CH]4[CH]3=[CH]2C17 |
| Title of publication | Sterically encumbered pyrrolyl ligands and their incorporation into the cycloheptatrienyl zirconium coordination sphere. |
| Authors of publication | Kreye, Markus; Glöckner, Andreas; Daniliuc, Constantin G.; Freytag, Matthias; Jones, Peter G.; Tamm, Matthias; Walter, Marc D. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 6 |
| Pages of publication | 2192 - 2200 |
| a | 9.5908 ± 0.0003 Å |
| b | 13.947 ± 0.0004 Å |
| c | 14.3385 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1917.96 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0305 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0446 |
| Weighted residual factors for all reflections included in the refinement | 0.0461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7022360.cif |
| 179928 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/23. |
7022360.cif |
| 90050 | 2013-11-17 | cif/ Adding structures of 7022357, 7022358, 7022359, 7022360, 7022361, 7022362, 7022363 via cif-deposit CGI script. |
7022360.cif |
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Users of the data should acknowledge the original authors of the
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