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Information card for entry 4086503
Preview
| Coordinates | 4086503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | C25 H35 N O Ti |
|---|---|
| Formula | C100 H140 N4 O4 Ti4 |
| Calculated formula | C100 H140 N4 O4 Ti4 |
| Title of publication | Synthesis, Cycloaddition, and Cycloreversion Reactions of Mononuclear Titanocene–oxo Complexes |
| Authors of publication | Nguyen, Trang T.; Kortman, Gregory D.; Hull, Kami L. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 11 |
| Pages of publication | 1713 |
| a | 15.1911 ± 0.0004 Å |
| b | 16.9206 ± 0.0004 Å |
| c | 17.1163 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4399.62 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P b c 21 |
| Hall space group symbol | P 2c -2b |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation probe | x-ray |
| 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. |
4086503.cif |
| 183599 | 2016-06-17 | cif/ Updating files of 4086503, 4086504, 4086505 Original log message: Adding full bibliography for 4086503--4086505.cif. |
4086503.cif |
| 183189 | 2016-06-01 | cif/ Adding structures of 4086503, 4086504, 4086505 via cif-deposit CGI script. |
4086503.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.