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Information card for entry 2231251
Preview
| Coordinates | 2231251.cif |
|---|---|
| Structure factors | 2231251.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(8-methyl-2,8-dicarba-<i>closo</i>-dodecaboran-2-yl) triselenide |
|---|---|
| Formula | C6 H26 B20 Se3 |
| Calculated formula | C6 H26 B20 Se3 |
| SMILES | [BH]1234[BH]567[BH]893[BH]3%102[BH]2%111[BH]1%12%13[BH]%1432[BH]29%10[BH]358[BH]1%142[C]7%133([C]46%11%12[Se][Se][Se][C]1234[BH]567[BH]891[BH]1%105[BH]5%116[BH]627[BH]273[BH]3%116[BH]6%105[BH]581[BH]236[C]4975C)C |
| Title of publication | Bis(8-methyl-2,8-dicarba-<i>closo</i>-dodecaboran-2-yl) triselenide |
| Authors of publication | Ilie, Adriana; Soran, Albert; Laguna, Antonio; Silvestru, Cristian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1908 |
| a | 18.947 ± 0.002 Å |
| b | 11.2734 ± 0.0013 Å |
| c | 10.8533 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2318.2 ± 0.4 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181234 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/12. |
2231251.cif 2231251.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231251.cif 2231251.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231251.cif 2231251.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231251.cif 2231251.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231251.cif 2231251.hkl |
| 27165 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231251 via cif-deposit CGI script. |
2231251.cif |
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Users of the data should acknowledge the original authors of the
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