Information card for entry 4126397

Structure parameters

• Formula: C38 H56 B11 Br N4 O6 Si2 W
• Calculated formula: C38 H56 B11 Br N4 O6 Si2 W
• SMILES: [W](Br)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[Si]12([N](C(C)(C)C)=C(N1C(C)(C)C)c1ccccc1)[C]1345[C]678([Si]9([N](C(C)(C)C)=C(N9C(C)(C)C)c9ccccc9)B2C#[O])[BH]291[BH]1%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]391[BH]172[BH]845[BH]6%1131
• Title of publication: Synthesis, Structure and Reactivity of a Borylene Cation [(NHSi)2B(CO)]+ Stabilized by Three Neutral Ligands.
• Authors of publication: Wang, Hao; Wu, Linlin; Lin, Zhenyang; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.7146 ± 0.0002 Å
• b: 13.9127 ± 0.0003 Å
• c: 16.7705 ± 0.0004 Å
• α: 86.9024 ± 0.0011°
• β: 76.445 ± 0.0009°
• γ: 70.4064 ± 0.0009°
• Cell volume: 2502.39 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No