Information card for entry 7008394

Structure parameters

• Formula: C4 H22 B20 S2
• Calculated formula: C4 H22 B20 S2
• SMILES: S(S[C]1234[CH]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]1234[CH]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
• 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: 23.5885 ± 0.0003 Å
• b: 7.0116 ± 0.0001 Å
• c: 11.5732 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1914.13 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No