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Crystal Structure of 9-Dibenzylsulfide-7,8-dicarba-nido-undecaborane $9-Bn_{2}S-7,8-C_{2}B_{9}H_{11}$
| Content Provider | MDPI |
|---|---|
| Author | Anufriev, Sergey Anisimov, Alexei Sivaev, Igor Bregadze, Vladimir |
| Copyright Year | 2021 |
| Description | The crystal structure of 9-dibenzylsulfide-7,8-dicarba-nido-undecaborane $9-Bn_{2}S-7,8-C_{2}B_{9}H_{11}$ was determined by a single-crystal X-ray diffraction. One of the benzyl groups is located above the open face of the carborane cage with a short H···H distance (2.29 and 2.71 Å for two symmetrically independent molecules) between the BHB-bridging hydrogen atom of the carborane fragment and the ortho-CH group of the aromatic ring. Topological analysis has revealed the existence of a critical bond point with a calculated energy of −0.8 kcal/mol in accordance with an X-ray diffraction molecular geometry. The crystal packing analysis revealed that this benzyl group is also involved in π-stacking interactions, while another benzyl group participates in numerous weak H···π, H···H and van der Waals interactions. |
| Starting Page | M1230 |
| e-ISSN | 14228599 |
| DOI | 10.3390/M1230 |
| Journal | Molbank |
| Issue Number | 2 |
| Volume Number | 2021 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-06-07 |
| Access Restriction | Open |
| Subject Keyword | Molbank Applied Chemistry Nido-carborane Sulfonium Derivatives Single-crystal X-ray Diffraction Quantum-chemical Calculations |
| Content Type | Text |
| Resource Type | Article |
