Information card for entry 4084191

Structure parameters

• Formula: C14 H21 B I N
• Calculated formula: C14 H21 B I N
• SMILES: C12CCCC(CCC1)[B]2(CI)[n]1ccccc1
• 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: 6.5292 ± 0.0001 Å
• b: 20.2262 ± 0.0004 Å
• c: 10.5467 ± 0.0002 Å
• α: 90°
• β: 90.399 ± 0.001°
• γ: 90°
• Cell volume: 1392.77 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0369
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No