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Information card for entry 4064844
Preview
| Coordinates | 4064844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H54 N4 |
|---|---|
| Calculated formula | C42 H54 N4 |
| SMILES | C1(C(NCCCCNC2=CC=CC=CC2=Nc2c(cccc2C(C)C)C(C)C)=CC=CC=C1)=Nc1c(cccc1C(C)C)C(C)C |
| Title of publication | Aminotroponiminato Hafnium and Zirconium Complexes: Synthesis and Ethylene/1-Octene Copolymerization Study |
| Authors of publication | Szuromi, Endre; Klosin, Jerzy; Abboud, Khalil A. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 17 |
| Pages of publication | 4589 |
| a | 8.1698 ± 0.0014 Å |
| b | 8.2525 ± 0.0014 Å |
| c | 14.122 ± 0.003 Å |
| α | 93.799 ± 0.003° |
| β | 92.376 ± 0.003° |
| γ | 112.706 ± 0.003° |
| Cell volume | 874.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0793 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1854 |
| Weighted residual factors for all reflections included in the refinement | 0.1912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoK\α |
| 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. |
4064844.cif |
| 178542 | 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 4/06/48. |
4064844.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064844.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064844.cif |
| 33062 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064840, 4064841, 4064842, 4064843, 4064844 via cif-deposit CGI script. |
4064844.cif |
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