Information card for entry 7008395

Structure parameters

• Formula: C6 H26 B20 S2
• Calculated formula: C6 H26 B20 S2
• SMILES: S(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)[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: Synthesis, reactivity and structural studies of carboranyl thioethers and disulfides.
• Authors of publication: Laromaine, Anna; Teixidor, Francesc; Kivekäs, Raikko; Sillanpää, Reijo; Benakki, Rajae; Grüner, Bohumir; Viñas, Clara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 10
• Pages of publication: 1785 - 1795
• a: 18.538 ± 0.006 Å
• b: 15.36 ± 0.007 Å
• c: 15.282 ± 0.006 Å
• α: 90°
• β: 90.22 ± 0.02°
• γ: 90°
• Cell volume: 4351 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No