Information card for entry 4083299

Structure parameters

• Formula: C15 H20 B10 Co0 Fe O S2
• Calculated formula: C15 H20 B10 Fe O S2
• SMILES: O=C(C1=CS[B]2345[BH]678[B]9%102(S1)[BH]123[BH]3%119[CH]9%12%13[BH]%1423[BH]241[BH]156[CH]%12%142[BH]8%131[BH]7%10%119)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]38)[cH]1[cH]7[cH]9[cH]6[cH]51
• 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: 24.319 ± 0.004 Å
• b: 7.3753 ± 0.0011 Å
• c: 11.9356 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2140.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No