Information card for entry 4084189

Structure parameters

• Formula: C13 H25 B I3 N S
• Calculated formula: C13 H25 B I3 N S
• SMILES: C12CCCC(CCC1)[B]2(C[S+](C)C)[N]#CC.[I-](I)I
• Title of publication: A Novel Boron Heterocycle Comprised of an Inner Boronium/Borate Adduct
• Authors of publication: Seidel, Günter; Fürstner, Alois
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 16
• Pages of publication: 4336
• a: 10.1404 ± 0.0001 Å
• b: 11.4032 ± 0.0001 Å
• c: 17.4502 ± 0.0002 Å
• α: 90°
• β: 102.659 ± 0.001°
• γ: 90°
• Cell volume: 1968.77 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No