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Information card for entry 4078083
Preview
| Coordinates | 4078083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H26 N2 O |
|---|---|
| Calculated formula | C22 H26 N2 O |
| SMILES | Oc1c2nc(ccc2ccc1)CNc1c(cccc1C(C)C)C(C)C |
| Title of publication | Syntheses, Characterization, and Ethylene Polymerization of Titanium Complexes with Double-Duty Tridentate [ONN] Ligands |
| Authors of publication | Hu, Ping; Qiao, Ya-Lin; Wang, Jian-Qiang; Jin, Guo-Xin |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 8 |
| Pages of publication | 3241 |
| a | 18.436 ± 0.013 Å |
| b | 9.448 ± 0.007 Å |
| c | 21.777 ± 0.015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3793 ± 5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1255 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1448 |
| Weighted residual factors for all reflections included in the refinement | 0.1899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| 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. |
4078083.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4078083.cif |
| 178669 | 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 4/07/80. |
4078083.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078083.cif |
| 57695 | 2012-05-18 | cif/ Adding structures of 4078083, 4078084 via cif-deposit CGI script. |
4078083.cif |
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Users of the data should acknowledge the original authors of the
structural data.