Information card for entry 1568609

Structure parameters

• Formula: C23 H49 B10 N O2
• Calculated formula: C23 H49 B10 N O2
• SMILES: O1C(=[O][B]2345[B]6781[BH]19[BH]%1026[BH]261[BH]179[BH]796[BH]3%102[BH]59[BH]4817)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthesis of Disubstituted Carboxonium Derivatives of <i>Closo</i>-Decaborate Anion [2,6-B₁₀H₈O₂CC₆H₅]^-: Theoretical and Experimental Study.
• Authors of publication: Klyukin, Ilya N.; Kolbunova, Anastasia V.; Novikov, Alexander S.; Nelyubin, Alexey V.; Zhdanov, Andrey P.; Kubasov, Alexey S.; Selivanov, Nikita A.; Bykov, Alexander Yu; Zhizhin, Konstantin Yu; Kuznetsov, Nikolay T.
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2023
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 1757
• a: 10.2162 ± 0.0002 Å
• b: 15.0449 ± 0.0003 Å
• c: 19.1173 ± 0.0003 Å
• α: 90°
• β: 90.438 ± 0.001°
• γ: 90°
• Cell volume: 2938.28 ± 0.09 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: 0.1295
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No