Information card for entry 7061844

Structure parameters

• Formula: C8 H17 B10 I N2
• Calculated formula: C8 H17 B10 I N2
• SMILES: I[B]1234[BH]567[C]89%10([C]%11%12%13(CCC#N)[BH]%1458[BH]58%11[BH]%11%15%12[BH]%129%13[BH]3%15([BH]28%11[BH]16%145)[BH]47%10%12)CCC#N
• Title of publication: Employment of Michael addition reactions for the functionalization of carboranes
• Authors of publication: Rys, Evgeny G.; Alpatova, Victoria M.; Kononova, Elena G.; Smol’yakov, Alexander F.; Moiseev, Sergey K.; Ol'shevskaya, Valentina A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 37
• Pages of publication: 18025 - 18032
• a: 7.2029 ± 0.0003 Å
• b: 12.1616 ± 0.0005 Å
• c: 18.3542 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1607.81 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0244
• Weighted residual factors for all reflections included in the refinement: 0.0246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No