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Information card for entry 7012314
Preview
| Coordinates | 7012314.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-(5'-bromo-2'-pyridyl)-ortho-carborane |
|---|---|
| Formula | C7 H14 B10 Br N |
| Calculated formula | C7 H14 B10 Br N |
| SMILES | Brc1ccc(nc1)[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121 |
| Title of publication | Intra- and inter-molecular carboranyl C‒H⋯N hydrogen bonds in pyridyl-containing ortho-carboranesElectronic supplementary information (ESI) available: rotatable 3-D molecular structure diagrams of experimental structures of 1‒4 and of MP2/6-31G* optimised geometries 1a‒7b in CHIME format. Computed GIAO NMR data for 1b‒4c. See http://www.rsc.org/suppdata/dt/b2/b209931d/ |
| Authors of publication | Alekseyeva, Elena S.; Batsanov, Andrei S.; Boyd, Lynn A.; Fox, Mark A.; Hibbert, Thomas G.; Howard, Judith A. K.; Hugh MacBride, J. A.; Mackinnon, Angus; Wade, Kenneth |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 3 |
| Pages of publication | 475 |
| a | 7.1473 ± 0.0014 Å |
| b | 18.867 ± 0.004 Å |
| c | 10.082 ± 0.002 Å |
| α | 90° |
| β | 91.38 ± 0.03° |
| γ | 90° |
| Cell volume | 1359.1 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179827 (current) | 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 7/01/23. |
7012314.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" |
7012314.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012314.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012314.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7012314.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7012314.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012314.cif |
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