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Information card for entry 4316504
Preview
| Coordinates | 4316504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H68 Al3 O3 Ti3 |
|---|---|
| Calculated formula | C39 H68 Al3 O3 Ti3 |
| SMILES | [CH]123C4[Ti]567891([CH3][Ti]1%10%11%1234([c]3([c]1([c]%10([c]%11([c]%123C)C)C)C)C)[O]1[Al](C)(C)[O]3[Al]4(C)([CH3][Al]34(C)C)[O]9[Ti]349%1021[c]1([c]%10([c]9([c]4([c]31C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C |
| 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 | 11.5566 ± 0.0008 Å |
| b | 11.5693 ± 0.0019 Å |
| c | 18.508 ± 0.003 Å |
| α | 89.704 ± 0.012° |
| β | 81.964 ± 0.01° |
| γ | 64.72 ± 0.01° |
| Cell volume | 2211.5 ± 0.6 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 | 0.1187 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1608 |
| Weighted residual factors for all reflections included in the refinement | 0.1896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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 |
|---|---|---|---|
| 179245 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/65. |
4316504.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316504.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316504.cif |
| 9707 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4316504 via cif-deposit CGI script. |
4316504.cif |
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