Information card for entry 4083301

Structure parameters

• Formula: C12 H28 B20 O2 S4
• Calculated formula: C12 H28 B20 O2 S4
• Title of publication: Synthesis of Boron-Fused 1,4-Dithiin via Cobalt-Mediated Disulfuration of Alkyne at theo-Carborane-9,12-dithiolate Unit
• Authors of publication: Zhang, Xiaolei; Zou, Xiaodong; Yan, Hong
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 2661
• a: 8.991 ± 0.002 Å
• b: 16.224 ± 0.004 Å
• c: 19.026 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2775.3 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No