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Information card for entry 4069377
Preview
| Coordinates | 4069377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H70 N6 Zr |
|---|---|
| Calculated formula | C36 H70 N6 Zr |
| SMILES | C1(CCCCC1)N1C(C)=[N](C2CCCCC2)[Zr]21([N](C1CCCCC1)=C(C)N2C1CCCCC1)(N(CC)CC)N(CC)CC |
| Title of publication | Synthesis and Characterization of Group 4 Amidinate Amide Complexes M[CyNC(Me)NCy]2(NR2)2(R = Me, M = Ti, Zr, Hf; R = Et, M = Zr) |
| Authors of publication | Sun, Jia-Feng; Chen, Shu-Jian; Duan, Yuxi; Li, Yi-Zhi; Chen, Xue-Tai; Xue, Zi-Ling |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 10 |
| Pages of publication | 3088 |
| a | 10.2517 ± 0.0005 Å |
| b | 34.9141 ± 0.0018 Å |
| c | 10.824 ± 0.0006 Å |
| α | 90° |
| β | 102.712 ± 0.001° |
| γ | 90° |
| Cell volume | 3779.3 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069377.cif |
| 178582 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/93. |
4069377.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069377.cif |
| 40269 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069377 via cif-deposit CGI script. |
4069377.cif |
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Users of the data should acknowledge the original authors of the
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