Information card for entry 2013101

Structure parameters

• Chemical name: bis[1,12-dicarba-closo-dodecaboran(12)-1-yl]mercury(II) tetrahydrofuran solvate
• Formula: C8 H30 B20 Hg O
• Calculated formula: C8 H30 B20 Hg O
• SMILES: [Hg]([C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[CH]5671)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[CH]5671.O1CCCC1
• Title of publication: Solvent‒metal interactions in bis[1,2-dicarba-<i>closo</i>-dodecaboran(12)-1-yl]mercury(II) dichloromethane solvate and bis[1,12-dicarba-<i>closo</i>-dodecaboran(12)-1-yl]mercury(II) tetrahydrofuran solvate
• Authors of publication: Morel, Pierre; Schaffer, Paul; Britten, James F.; Valliant, John F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m601 - m604
• a: 12.186 ± 0.007 Å
• b: 19.548 ± 0.012 Å
• c: 19.7 ± 0.012 Å
• α: 90°
• β: 90.055 ± 0.01°
• γ: 90°
• Cell volume: 4693 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.066
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes