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Information card for entry 7009967
Preview
| Coordinates | 7009967.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H35 B9 Cl5 F2 N4 Ta |
|---|---|
| Calculated formula | C22 H35 B9 Cl5 F2 N4 Ta |
| SMILES | [Ta]1234(Cl)([CH]567[BH]89%10[BH]%11%12%13[BH]%14%158[BH]8%16%11[BH]%11%17%12[BH]59%13[BH]47%17[BH]3%16%11[BH]2%158[CH]16%10%14)(N=C(c1ccc(F)cc1)N(C)C)N=C(c1ccc(F)cc1)N(C)C.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Insertion and cleavage reactions of [closo-3,1,2-Ta(NMe2)3(C2B9H11)] with nitriles, phenols and thiols; structural characterisation of N,N-dimethylamidinate ligands † |
| Authors of publication | Broder, Charlotte K.; Goeta, Andrés E.; Howard, Judith A. K.; Hughes, Andrew K.; Johnson, Andrew L.; Malget, John M.; Wade, Ken |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 20 |
| Pages of publication | 3526 |
| a | 10.122 ± 0.002 Å |
| b | 12.074 ± 0.002 Å |
| c | 15.206 ± 0.003 Å |
| α | 90.21 ± 0.01° |
| β | 105.49 ± 0.01° |
| γ | 104.14 ± 0.01° |
| Cell volume | 1731.9 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179803 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/99. |
7009967.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7009967.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009967.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009967.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009967.cif |
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Users of the data should acknowledge the original authors of the
structural data.