Information card for entry 7129682

Structure parameters

• Common name: Keinan185b (Raman)
• Chemical name: semithio-BU[6] chloride complex
• Formula: C54 H86 Cl N27 O6 S6
• Calculated formula: C54 H86 Cl N27 O6 S6
• Title of publication: semiaza-‎Bambusurils are ‎Anion-Specific ‎Transmembrane Transporters ‎
• Authors of publication: KHURANA, RAMAN; Yang, Feihu; Khurana, Rishu; Liu, Junqiu; Keinan, Ehud; Reany, Ofer
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.051 ± 0.002 Å
• b: 13.15 ± 0.003 Å
• c: 13.719 ± 0.003 Å
• α: 96.214 ± 0.003°
• β: 102.703 ± 0.004°
• γ: 95.675 ± 0.005°
• Cell volume: 1744.3 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No