Information card for entry 7060766

Structure parameters

• Formula: C6 H12 B10 Br N O2
• Calculated formula: C6 H12 B10 Br N O2
• SMILES: BrC1=CC(=O)N(C1=O)[B]1234[CH]567[CH]891[BH]1%10%11[BH]%12%13%14[BH]%152([BH]235[BH]356[BH]%13%152[BH]%10%143[BH]79%115)[BH]481%12
• Title of publication: Synthesis of maleimide-functionalized carboranes and their utility in Michael addition reactions
• Authors of publication: Ol'shevskaya, Valentina A.; Alpatova, Victoria M.; Makarenkov, Anton V.; Kononova, Elena G.; Smol’yakov, Alexander F.; Peregudov, Alexander S.; Rys, Evgeny G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 12159 - 12167
• a: 13.8948 ± 0.0014 Å
• b: 9.0438 ± 0.001 Å
• c: 22.866 ± 0.002 Å
• α: 90°
• β: 106.708 ± 0.005°
• γ: 90°
• Cell volume: 2752.1 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0373
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No