Information card for entry 7715074

Structure parameters

• Formula: C4 H20 B20 S2
• Calculated formula: C4 H20 B20 S2
• SMILES: S1S[C]2345[C]678([C]9%10%11%12[C]%13%14%151[BH]1%169[BH]9%17%13[BH]%13%18%14[BH]%14%10%15[BH]%10%15%18[BH]%18%17%13[BH]%13%169[BH]9%111[BH]%12%14%10[BH]%15%18%139)[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162
• Title of publication: Synthesis and cluster structure distortions of biscarborane dithiol, thioether, and disulfide.
• Authors of publication: Riffle, Jared R.; Hemingway, Tyler M.; Smith, Mark D.; Peryshkov, Dmitry V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 4444 - 4450
• a: 21.2698 ± 0.0008 Å
• b: 6.9867 ± 0.0002 Å
• c: 12.5238 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1861.11 ± 0.11 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No