Information card for entry 4083302

Structure parameters

• Formula: C9 H14 B10 O2 S2
• Calculated formula: C9 H14 B10 O2 S2
• SMILES: S1[B]2345[BH]678[B]9%103(SC(=C1)C(=O)c1occc1)[BH]13%11[CH]%12%13%14[CH]%15%16%17[BH]%182([BH]3%13%15[BH]4%10%11%18)[BH]58%17[BH]7%14%16[BH]691%12
• 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: 21.296 ± 0.003 Å
• b: 7.2966 ± 0.0011 Å
• c: 20.159 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3132.5 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No