Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4316503
Preview
| Coordinates | 4316503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H63 Al O3 Ti3 |
|---|---|
| Calculated formula | C50 H63 Al O3 Ti3 |
| SMILES | C12(C)[Ti]34567([c]%10([c]6([c]5([c]4([c]3%10C)C)C)C)C)O[Ti]34561([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)[O]([Al](c1ccccc1)(c1ccccc1)c1ccccc1)[Ti]13452([c]2([c]5([c]4([c]3([c]12C)C)C)C)C)O7 |
| Title of publication | Incorporation of Boron, Aluminum, and Gallium Derivatives into [{Ti(η5-C5Me5)(μ-O)}3(μ3-CR)] (R = H, Me) |
| Authors of publication | Alberto Hernán-Gómez; Avelino Martín; Miguel Mena; Cristina Santamaría |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 8401 - 8410 |
| a | 11.226 ± 0.0013 Å |
| b | 12.2798 ± 0.0016 Å |
| c | 18.9594 ± 0.0019 Å |
| α | 88.081 ± 0.008° |
| β | 82.782 ± 0.008° |
| γ | 63.856 ± 0.008° |
| Cell volume | 2326.9 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1169 |
| Residual factor for significantly intense reflections | 0.0741 |
| Weighted residual factors for significantly intense reflections | 0.1641 |
| Weighted residual factors for all reflections included in the refinement | 0.1907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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 |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4316503.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316503.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316503.cif |
| 9706 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4316503 via cif-deposit CGI script. |
4316503.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.