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Information card for entry 1558362
Preview
| Coordinates | 1558362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 7,8-mu-[SCH(PPh3)S]-7,8-C2B9H10 |
|---|---|
| Formula | C21 H26 B9 P S2 |
| Calculated formula | C21 B9 P S2 |
| SMILES | S1C(S[C]234[C]561[BH]178[BH]9%10%11[BH]251[BH]139[BH]23%10[BH]57%11[BH]3([BH]412)[BH]685)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis and Crystal Structure of a New S-Substituted Dicarba-nido-undecaborate Derivative (Inner Phosphonium Salt) |
| Authors of publication | Kivekas, Raikko; Sillanpaa, Reijo; Teixidor, Francesc; Vinas, Clara; Ayllon, Jose A. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1994 |
| Journal volume | 48 |
| Pages of publication | 117 - 121 |
| a | 11.373 ± 0.003 Å |
| b | 14.654 ± 0.003 Å |
| c | 14.694 ± 0.006 Å |
| α | 90° |
| β | 89.48 ± 0.03° |
| γ | 90° |
| Cell volume | 2448.8 ± 1.3 Å3 |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.087 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.87 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253272 (current) | 2020-06-19 | cif/ Adding structures of 1558362 via cif-deposit CGI script. |
1558362.cif |
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