Information card for entry 1558359

Structure parameters

• Formula: C206 H324 N24 O10 S10
• Calculated formula: C202 H312 N24 O8 S8
• Title of publication: Conformationally Adaptable Macrocyclic Receptors for Ditopic Anions: Analysis of Chelate Cooperativity in Aqueous Containing Media
• Authors of publication: Berry, Stuart N.; Qin, Lei; Lewis, William; Jolliffe, Katrina A.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 32.333 ± 0.008 Å
• b: 32.042 ± 0.008 Å
• c: 22.621 ± 0.005 Å
• α: 90°
• β: 114.382 ± 0.004°
• γ: 90°
• Cell volume: 21346 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.384
• Residual factor for significantly intense reflections: 0.1359
• Weighted residual factors for significantly intense reflections: 0.3209
• Weighted residual factors for all reflections included in the refinement: 0.4589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No