Information card for entry 7063174

Structure parameters

• Formula: C23 H51 B12 N O2
• Calculated formula: C23 H51 B12 N O2
• SMILES: O1C(=[O][B]2345[B]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Carboxonium derivatives based on closo-dodecaborate anions [1,2-B12H10O2CR]−: synthesis and molecular orbital analysis
• Authors of publication: Kolbunova, Anastasia V.; Klyukin, Ilya N.; 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: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 18
• Pages of publication: 8361 - 8370
• a: 17.052 ± 0.006 Å
• b: 11.397 ± 0.002 Å
• c: 16.762 ± 0.004 Å
• α: 90°
• β: 107.565 ± 0.014°
• γ: 90°
• Cell volume: 3105.7 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No