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Information card for entry 4100897
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| Coordinates | 4100897.cif |
|---|
| Formula | C84 H72 B12 Br12 O12 |
|---|---|
| Calculated formula | C84 H72 B12 Br12 O12 |
| SMILES | [B]1234([B]567([B]891(OCc1ccc(Br)cc1)[B]1%102([B]2%113([B]347([B]475([B]5%12%13([B]684([B]915([B]%102%12([B]%1137%13OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1 |
| Title of publication | Dodecaalkoxy dodecaboranes: Synthesis of Stable Derivatives of hypercloso-B12H12 |
| Authors of publication | Farha, Omar K.; Julius, Richard L.; Lee, Mark W.; Huertas, Ramon E.; Knobler, Carolyn B.; Hawthorne, M. Frederick |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| a | 13.2527 ± 0.0008 Å |
| b | 14.2625 ± 0.0009 Å |
| c | 14.6453 ± 0.0009 Å |
| α | 113.903 ± 0.001° |
| β | 101.217 ± 0.001° |
| γ | 106.374 ± 0.001° |
| Cell volume | 2272.7 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 130149 (current) | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4100897.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4100897.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. |
4100897.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/' |
4100897.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4100897.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. |
4100897.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) |
4100897.cif |
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Users of the data should acknowledge the original authors of the
structural data.