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Information card for entry 7022362
Preview
| Coordinates | 7022362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H25 N O2 |
|---|---|
| Calculated formula | C14 H25 N O2 |
| SMILES | N1=C(C(=C(C1(OO)C(C)(C)C)C)C)C(C)(C)C |
| 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 | 8.7383 ± 0.0008 Å |
| b | 9.5314 ± 0.0008 Å |
| c | 9.757 ± 0.0008 Å |
| α | 81.31 ± 0.007° |
| β | 63.418 ± 0.008° |
| γ | 82.113 ± 0.007° |
| Cell volume | 716.17 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7022362.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. |
7022362.cif |
| 90050 | 2013-11-17 | cif/ Adding structures of 7022357, 7022358, 7022359, 7022360, 7022361, 7022362, 7022363 via cif-deposit CGI script. |
7022362.cif |
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Users of the data should acknowledge the original authors of the
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