Information card for entry 7061845

Structure parameters

• Formula: C11 H21 B10 N3 S
• Calculated formula: C11 H21 B10 N3 S
• SMILES: S(CCC#N)[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: 7.059 ± 0.0008 Å
• b: 10.7334 ± 0.0012 Å
• c: 12.9369 ± 0.0014 Å
• α: 110.989 ± 0.005°
• β: 95.275 ± 0.006°
• γ: 92.201 ± 0.006°
• Cell volume: 908.59 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No