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Information card for entry 4087394
Preview
| Coordinates | 4087394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H37 N5 Ti |
|---|---|
| Calculated formula | C25 H37 N5 Ti |
| SMILES | [Ti]1(N(c2cccc3c2[n]1c(cc3)C)c1c(cc(cc1C)C)C)(N(C)C)(N(C)C)N(C)C |
| Title of publication | Development of Improved Amidoquinoline Polyolefin Catalysts with Ultrahigh Molecular Weight Capacity |
| Authors of publication | Fontaine, Philip P.; Ueligger, Steve; Klosin, Jerzy; Hazari, Amaruka; Daller, Joe; Hou, Jianbo |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 7 |
| Pages of publication | 1354 |
| a | 13.9968 ± 0.0002 Å |
| b | 14.0744 ± 0.0002 Å |
| c | 26.3453 ± 0.0005 Å |
| α | 91.548 ± 0.001° |
| β | 96.073 ± 0.001° |
| γ | 101.186 ± 0.001° |
| Cell volume | 5056.75 ± 0.14 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4087394.cif |
| 254431 | 2020-07-21 | cif/4 Fixing Z values and formulae |
4087394.cif |
| 236770 | 2019-11-24 | cif/ Adding structures of 4087392, 4087393, 4087394, 4087395, 4087396 via cif-deposit CGI script. |
4087394.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.