Information card for entry 2014159

Structure parameters

• Common name: 1,2-Bis(thiomethyl)-1,2-dicarba-closo-dodecaborane(12)
• Chemical name: 1,2-Bis(thiomethyl)-1,2-dicarba-closo-dodecaborane(12)
• Formula: C4 H16 B10 S2
• Calculated formula: C4 H16 B10 S2
• SMILES: S([C]1234[C]567(SC)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)C
• Title of publication: 1,2-Bis(methylsulfanyl)-1,2-dicarba-<i>closo</i>-dodecaborane(12)
• Authors of publication: Laromaine, Anna; Viñas, Clara; Sillanpää, Reijo; Kivekäs, Raikko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o524 - o526
• a: 7.1667 ± 0.0001 Å
• b: 15.1733 ± 0.0002 Å
• c: 11.8894 ± 0.0002 Å
• α: 90°
• β: 92.976 ± 0.001°
• γ: 90°
• Cell volume: 1291.14 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes