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Information card for entry 4344457
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| Coordinates | 4344457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Dodekafluorido_closo_dodekaborate(-1) |
|---|---|
| Chemical name | Cobaltocenium_dodekafluorido_closo_dodekaborate(-1) |
| Formula | C10 H10 B12 Co F12 |
| Calculated formula | C10 H10 B12 Co F12 |
| SMILES | [B]1234([B]567([B]89%10([B]%1115(F)[B]152([B]2%12%13([B]%148([B]869([B]6%13%14([B]312([B]4786F)F)F)F)([B]%10%115%12F)F)F)F)F)F)F.[Co]12345678([cH]9[cH]1[cH]3[cH]5[cH]79)[cH]1[cH]2[cH]4[cH]6[cH]81 |
| Title of publication | Jahn-Teller Effect in the B12F12 Radical Anion and Energetic Preference of an Octahedral B6(BF2)6 Cluster Structure over an Icosahedral Structure for the Elusive Neutral B12F12. |
| Authors of publication | Malischewski, Moritz; Bukovsky, Eric V.; Strauss, Steven H.; Seppelt, Konrad |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 23 |
| Pages of publication | 11563 - 11566 |
| a | 14.8447 ± 0.0018 Å |
| b | 14.8356 ± 0.0018 Å |
| c | 11.0527 ± 0.0014 Å |
| α | 90° |
| β | 125.359 ± 0.006° |
| γ | 90° |
| Cell volume | 1985.1 ± 0.4 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 173575 (current) | 2016-01-06 | cif/ Updating files of 4344457, 4344458 Original log message: Adding full bibliography for 4344457--4344458.cif. |
4344457.cif |
| 170542 | 2015-11-26 | cif/ Adding structures of 4344457 via cif-deposit CGI script. |
4344457.cif |
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