Information card for entry 4083300

Structure parameters

• Formula: C11 H16 B10 O S2
• Calculated formula: C11 H16 B10 O S2
• SMILES: O=C(C1=CS[B]2345[BH]678[B]9%103(S1)[BH]132[BH]2%119[BH]97%10[CH]7%102[CH]2%12%13[BH]46([BH]512[BH]3%11%10%13)[BH]897%12)c1ccccc1
• 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: 11.0151 ± 0.0013 Å
• b: 12.523 ± 0.0015 Å
• c: 12.7305 ± 0.0015 Å
• α: 90°
• β: 94.31 ± 0.002°
• γ: 90°
• Cell volume: 1751.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No