Information card for entry 4133155

Structure parameters

• Formula: C32 H56 Ba N4 O21 S2
• Calculated formula: C32 H56 Ba N4 O21 S2
• SMILES: S(=O)(=O)([O-])c1c2ccc(C[N]34CC[O]5CC[O]6CC[N]7(CC[O]8CC[O]9CC3)Cc3ccc%10c(S(=O)(=O)[O-])ccc([OH]%11)c%10[n]3%12)[n]%13c2c(cc1)[OH][Ba]456789%11%12%13[OH2].O.O.O.O.O.O.O.O
• Title of publication: Rapid Dissolution of BaSO₄ by Macropa, an 18-Membered Macrocycle with High Affinity for Ba².
• Authors of publication: Thiele, Nikki A.; MacMillan, Samantha N.; Wilson, Justin J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 49
• Pages of publication: 17071 - 17078
• a: 28.8306 ± 0.0001 Å
• b: 21.5132 ± 0.0001 Å
• c: 13.926 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8637.44 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0144
• Residual factor for significantly intense reflections: 0.0142
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No