Information card for entry 7058322

Structure parameters

• Formula: C28 H33 B F4 N4 O4 S2
• Calculated formula: C28 H33 B F4 N4 O4 S2
• Title of publication: Positively and negatively charged NHN hydrogen bonds in one molecule: synergistic strengthening effect, superbasicity and acetonitrile capture
• Authors of publication: Vlasenko, Marina P.; Ozeryanskii, Valery A.; Pozharskii, Alexander F.; Khoroshilova, Olesya V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 20
• Pages of publication: 7557
• a: 11.0948 ± 0.0001 Å
• b: 12.455 ± 0.0001 Å
• c: 22.3878 ± 0.0002 Å
• α: 90°
• β: 97.151 ± 0.001°
• γ: 90°
• Cell volume: 3069.61 ± 0.05 ų
• Cell temperature: 100 ± 5 K
• Ambient diffraction temperature: 100 ± 5 K
• Number of distinct elements: 7
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No