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Information card for entry 7012315
Preview
| Coordinates | 7012315.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-(3'-pyridyl)-ortho-carborane |
|---|---|
| Formula | C7 H15 B10 N |
| Calculated formula | C7 H15 B10 N |
| SMILES | n1cc([C]2345[CH]678[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)ccc1 |
| 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 | 7.239 ± 0.001 Å |
| b | 7.7 ± 0.001 Å |
| c | 11.198 ± 0.002 Å |
| α | 100.05 ± 0.01° |
| β | 92.3 ± 0.01° |
| γ | 90.57 ± 0.01° |
| Cell volume | 614.02 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.134 |
| Weighted residual factors for all reflections included in the refinement | 0.1453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
7012315.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" |
7012315.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012315.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012315.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7012315.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012315.cif |
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