Information card for entry 2012929

Structure parameters

• Common name: 2-Methyl-1-phenylsulfanyl-1,2-dicarba-closo-dodecaborane(12)
• Chemical name: 2-Methyl-1-phenylsulfanyl-1,2-dicarba-closo-dodecaborane(12)
• Formula: C9 H18 B10 S
• Calculated formula: C9 H18 B10 S
• SMILES: S([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)c1ccccc1
• Title of publication: 2-Methyl-1-phenylsulfanyl-1,2-dicarba-<i>closo</i>-dodecaborane(12)
• Authors of publication: Kivekäs, Raikko; Flores, Miquel Angles; Viñas, Clara; Sillanpää, Reijo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o570 - o571
• a: 7.2391 ± 0.0014 Å
• b: 17.2093 ± 0.0011 Å
• c: 12.3461 ± 0.001 Å
• α: 90°
• β: 98.066 ± 0.01°
• γ: 90°
• Cell volume: 1522.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.104
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes