Information card for entry 7155716

Structure parameters

• Formula: C44 H65 Cl N8 O10
• Calculated formula: C44 H65 Cl N8 O10
• Title of publication: Catching chloride: searching for non-Hofmeister selectivity behavior in systematically varied polyamide macrocyclic receptors
• Authors of publication: Dąbrowa, Kajetan; Ulatowski, Filip; Lichosyt, Dawid; Jurczak, Janusz
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.9445 ± 0.0006 Å
• b: 15.7022 ± 0.0008 Å
• c: 30.3358 ± 0.0018 Å
• α: 90°
• β: 98.244 ± 0.005°
• γ: 90°
• Cell volume: 4688 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No