Information card for entry 4133154

Structure parameters

• Formula: C35 H51 Ba Cl N6 O13
• Calculated formula: C35 H51 Ba Cl N6 O13
• 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: 18.3741 ± 0.00008 Å
• b: 15.68602 ± 0.00006 Å
• c: 28.35948 ± 0.00011 Å
• α: 90°
• β: 92.4109 ± 0.0004°
• γ: 90°
• Cell volume: 8166.44 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No