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Information card for entry 7000333
Preview
| Coordinates | 7000333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H32 B Cl2 Mo N6 |
|---|---|
| Calculated formula | C29 H32 B Cl2 Mo N6 |
| SMILES | [Mo]123(Cl)(Cl)([n]4n(c(cc4C)C)[BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)C(=C3c1ccccc1)c1ccccc1 |
| Title of publication | The d3/d2 alkyne complexes [MX2(η-RCCR)Tp′]z (X = halide, z = 0 and 1+): final links in a d6‒d2 redox family tree |
| Authors of publication | Adams, Christopher J.; Anderson, Kirsty M.; Connelly, Neil G.; Harding, David J.; Hayward, Owen D.; Orpen, A. Guy; Patrón, Elena; Rieger, Philip H. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 3 |
| Pages of publication | 530 - 543 |
| a | 16.483 ± 0.005 Å |
| b | 12.527 ± 0.004 Å |
| c | 17.014 ± 0.005 Å |
| α | 90° |
| β | 113.115 ± 0.007° |
| γ | 90° |
| Cell volume | 3231.1 ± 1.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1666 |
| Residual factor for significantly intense reflections | 0.0639 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.789 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179681 (current) | 2016-03-24 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/03. |
7000333.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" |
7000333.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7000333.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7000333.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7000333.cif |
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