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Information card for entry 4316507
Preview
| Coordinates | 4316507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H56 B Br3 O3 Ti3 |
|---|---|
| Calculated formula | C32 H48 B Br3 O3 Ti3 |
| SMILES | C12(C)B(O[Ti]3456([c]7([c]4([c]5([c]6([c]37C)C)C)C)C)(Br)Br)O[Ti]34562([c]2([c]4([c]5([c]6([c]32C)C)C)C)C)O[Ti]23451([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)Br |
| 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 | 9.4243 ± 0.001 Å |
| b | 12.203 ± 0.0015 Å |
| c | 19.523 ± 0.002 Å |
| α | 80.419 ± 0.009° |
| β | 86.752 ± 0.008° |
| γ | 72.168 ± 0.01° |
| Cell volume | 2107.5 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1927 |
| Residual factor for significantly intense reflections | 0.1182 |
| Weighted residual factors for significantly intense reflections | 0.3145 |
| Weighted residual factors for all reflections included in the refinement | 0.3717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| 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. |
4316507.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316507.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316507.cif |
| 9710 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4316507 via cif-deposit CGI script. |
4316507.cif |
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