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Information card for entry 4079055
Preview
| Coordinates | 4079055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H26 Br Ta |
|---|---|
| Calculated formula | C19 H26 Br Ta |
| SMILES | [Ta]123456789%10(Br)([cH]%11[cH]1[cH]2[cH]3[c]4%11C(C)(C)[c]15[cH]6[c]7([cH]8[c]9([cH]%101)C)C)CCC |
| Title of publication | ansa-Cyclopentadienyl-Arene Tantalum Complexes: Structure and Reactivity of Neutral, Cationic, and Dicationic Derivatives |
| Authors of publication | Otten, Edwin; Meetsma, Auke; Hessen, Bart |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 17 |
| Pages of publication | 6071 |
| a | 14.9723 ± 0.0004 Å |
| b | 14.9723 ± 0.0004 Å |
| c | 15.2555 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3419.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178679 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/90. |
4079055.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' |
4079055.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079055.cif |
| 72295 | 2013-01-21 | cif/ Adding structures of 4079055 via cif-deposit CGI script. |
4079055.cif |
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