Information card for entry 4127251

Structure parameters

• Formula: C45 H45 B12 Br F20 N2 Si
• Calculated formula: C45 H45 B12 Br F20 N2 Si
• SMILES: [Si]([H][BH]([C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)=C1N(C(=C(N1C)C)C)C)(CC)(CC)CC.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)Br
• Title of publication: Structural Characterization of a Boron(III) η²-σ-Silane-Complex.
• Authors of publication: Liu, Yizhen; Su, Bo; Dong, Weishi; Li, Zhen Hua; Wang, Huadong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 20
• Pages of publication: 8358 - 8363
• a: 11.1361 ± 0.0003 Å
• b: 19.7611 ± 0.0005 Å
• c: 23.9982 ± 0.0006 Å
• α: 90°
• β: 93.821 ± 0.001°
• γ: 90°
• Cell volume: 5269.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1215
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2789
• Weighted residual factors for all reflections included in the refinement: 0.305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No