Information card for entry 1551848

Structure parameters

• Formula: C19 H23 B12 Cl11
• Calculated formula: C19 H23 B12 Cl11
• SMILES: Cl[B]1234[CH]567[B]891(Cl)[B]1%105(Cl)[B]5%116(Cl)[B]627(Cl)[B]27%11(Cl)[B]%11%105(Cl)[B]591(Cl)[B]138(Cl)[B]462(Cl)[B]7%1151Cl.c1(c(cc(cc1C)C)C)[B+]c1c(cc(cc1C)C)C
• Title of publication: A two-coordinate boron cation featuring C-B±C bonding
• Authors of publication: Yoshiaki Shoji; Naoki Tanaka; Koichiro Mikami; Masanobu Uchiyama; Takanori Fukushima
• Journal of publication: Nature Chemistry
• Year of publication: 2014
• Journal volume: 6
• Pages of publication: 498 - 503
• a: 16.1901 ± 0.0018 Å
• b: 10.01 ± 0.0011 Å
• c: 21.24 ± 0.003 Å
• α: 90°
• β: 101.822 ± 0.001°
• γ: 90°
• Cell volume: 3369.2 ± 0.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No