Information card for entry 7063172

Structure parameters

• Formula: C18 H49 B12 N O2
• Calculated formula: C18 H49 B12 N O2
• 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: 17.1 ± 0.03 Å
• b: 15.16 ± 0.04 Å
• c: 22.21 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5758 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No