Information card for entry 2007849

Structure parameters

• Chemical name: 1-(2-mercaptoethyl)-2-methyl-1,2-dicarba-closo-dodecaborane(12)
• Formula: C5 H18 B10 S
• Calculated formula: C5 H18 B10 S
• SMILES: SCC[C]1234[C]567([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-Mercaptoethyl)-2-methyl-1,2-dicarba-<i>closo</i>-dodecaborane(12)
• Authors of publication: Raikko Kivekäs; Josefina Pedrajas; Francesc Teixidor; Reijo Sillanpää
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1716 - 1718
• a: 13.637 ± 0.002 Å
• b: 7.866 ± 0.002 Å
• c: 12.844 ± 0.001 Å
• α: 90°
• β: 109.574 ± 0.008°
• γ: 90°
• Cell volume: 1298.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.172
• Weighted residual factors for significantly intense reflections: 0.145
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No