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Information card for entry 7010583
Preview
| Coordinates | 7010583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H43 B9 N4 W |
|---|---|
| Calculated formula | C16 H43 B9 N4 W |
| SMILES | [W]1234(=NC(C)(C)C)(=NC(C)(C)C)([NH]=C(NC(C)(C)C)C)[CH]567[CH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]439[BH]381[BH]1%10%11[BH]762[BH]5431 |
| Title of publication | Tungsten(VI) metallacarborane imido complexes; hydrogen bonding to a bent imido ligand in {W(NtBu)2[N(H)C(Me)NHtBu](C2B9H11)} † |
| Authors of publication | Batsanov, Andrei S.; Goeta, Andrés E.; Howard, Judith A. K.; Hughes, Andrew K.; Johnson, Andrew L.; Wade, Ken |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2001 |
| Journal issue | 8 |
| Pages of publication | 1210 |
| a | 17.825 ± 0.003 Å |
| b | 10.92 ± 0.002 Å |
| c | 13.523 ± 0.003 Å |
| α | 90° |
| β | 95.333 ± 0.004° |
| γ | 90° |
| Cell volume | 2620.8 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0505 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7010583.cif |
| 179809 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/05. |
7010583.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" |
7010583.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7010583.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7010583.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7010583.cif |
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Users of the data should acknowledge the original authors of the
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