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Information card for entry 4109797
Preview
| Coordinates | 4109797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H31 Ta |
|---|---|
| Calculated formula | C22 H31 Ta |
| SMILES | [Ta]123456([cH]7[cH]1[cH]2[cH]3[c]47C(C)(C)c1cc(cc([c]51)C)C)([CH2]=[CH]6C)CCC |
| Title of publication | Structure and Reactivity of the β-Agostic [ansa-Cp-arene]Ta(nPr) Cation: Ambivalent Behavior Induced by Intramolecular Arene Coordination |
| Authors of publication | Edwin Otten; Auke Meetsma; Bart Hessen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 10100 - 10101 |
| a | 10.9609 ± 0.0007 Å |
| b | 12.4178 ± 0.0008 Å |
| c | 14.4607 ± 0.0009 Å |
| α | 90° |
| β | 107.539 ± 0.001° |
| γ | 90° |
| Cell volume | 1876.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.0554 |
| Weighted residual factors for all reflections included in the refinement | 0.0565 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178843 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/97. |
4109797.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4109797.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109797.cif |
| 58575 | 2012-05-29 | cif/ Adding structures of 4109797 via cif-deposit CGI script. |
4109797.cif |
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Users of the data should acknowledge the original authors of the
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