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Information card for entry 4316502
Preview
| Coordinates | 4316502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H63 Al O3 Ti3 |
|---|---|
| Calculated formula | C38 H63 Al O3 Ti3 |
| SMILES | C12(C)[Ti]34567([c]8([c]6([c]5([c]4([c]38C)C)C)C)C)O[Ti]34561([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)O[Ti]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[O]7[Al](CC)(CC)CC |
| 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 | 10.804 ± 0.003 Å |
| b | 18.837 ± 0.009 Å |
| c | 19.881 ± 0.013 Å |
| α | 90° |
| β | 91.27 ± 0.02° |
| γ | 90° |
| Cell volume | 4045 ± 3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1452 |
| Residual factor for significantly intense reflections | 0.0747 |
| Weighted residual factors for significantly intense reflections | 0.1831 |
| Weighted residual factors for all reflections included in the refinement | 0.2177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| 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. |
4316502.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316502.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316502.cif |
| 9705 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4316502 via cif-deposit CGI script. |
4316502.cif |
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Users of the data should acknowledge the original authors of the
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