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Information card for entry 4300199
Preview
| Coordinates | 4300199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tptis |
|---|---|
| Chemical name | bis(methyltriphenylphosphonium) (cpCl~2~TiO)-undecahydro-closo-dodecaborate (2-) |
| Formula | C43 H52 B12 Cl2 O P2 Ti |
| Calculated formula | C43 H52 B12 Cl2 O P2 Ti |
| SMILES | [B]1234([BH]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)O[Ti]1234(Cl)(Cl)[cH]5[cH]1[cH]2[cH]3[cH]45.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)C.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)C |
| Title of publication | A Study of the Sequential Acid-Catalyzed Hydroxylation of Dodecahydro-closo-Dodecaborate(2-) |
| Authors of publication | Toralf Peymann; Carolyn B. Knobler; M. Frederick Hawthorne |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 1163 - 1170 |
| a | 25.305 ± 0.017 Å |
| b | 16.533 ± 0.011 Å |
| c | 12.813 ± 0.008 Å |
| α | 90° |
| β | 118.79 ± 0.02° |
| γ | 90° |
| Cell volume | 4698.2 ± 5.3 Å3 |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 7 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for significantly intense reflections | 0.0851 |
| Weighted residual factors for significantly intense reflections | 0.2137 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179039 (current) | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/01. |
4300199.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4300199.cif |
| 62033 | 2012-07-06 | smi/7 Adding SMILES for misc. B-containing compounds |
4300199.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4300199.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4300199.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4300199.cif |
| 108 | 2008-02-09 | Corrected 10 cif files. |
4300199.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4300199.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4300199.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4300199.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4300199.cif |
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Users of the data should acknowledge the original authors of the
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