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Information card for entry 4079687
Preview
| Coordinates | 4079687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H88 N8 Zr |
|---|---|
| Calculated formula | C64 H88 N8 Zr |
| SMILES | [Zr]123([N](=C(N1C(C)(C)C)N(C)C)CC)([N](=C(N2C(C)(C)C)N(C)C)CC)N(C(=C(N3c1c(cccc1C)C)Cc1ccccc1)Cc1ccccc1)c1c(cccc1C)C.c1(ccccc1)C.c1(ccccc1)C |
| Title of publication | Migratory Insertion Reactions in Asymmetrical Guanidinate-Supported Zirconium Complexes |
| Authors of publication | Fernández-Galán, Rafael; Antiñolo, Antonio; Carrillo-Hermosilla, Fernando; López-Solera, Isabel; Otero, Antonio; Serrano-Laguna, Amparo; Villaseñor, Elena |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 23 |
| Pages of publication | 8360 |
| a | 11.8113 ± 0.0007 Å |
| b | 16.1538 ± 0.0008 Å |
| c | 16.9957 ± 0.0011 Å |
| α | 72.863 ± 0.003° |
| β | 79.891 ± 0.003° |
| γ | 75.84 ± 0.003° |
| Cell volume | 2985.8 ± 0.3 Å3 |
| Cell temperature | 260 ± 2 K |
| Ambient diffraction temperature | 260 ± 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 | 0.1161 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4079687.cif |
| 178685 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/96. |
4079687.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4079687.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079687.cif |
| 72527 | 2013-01-21 | cif/ Adding structures of 4079685, 4079686, 4079687 via cif-deposit CGI script. |
4079687.cif |
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Users of the data should acknowledge the original authors of the
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