Information card for entry 4133153

Structure parameters

• Formula: C33 H52 Ba Cl N5 O14
• Calculated formula: C33 H52 Ba Cl N5 O14
• 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: 14.3442 ± 0.0006 Å
• b: 13.0303 ± 0.0005 Å
• c: 21.5769 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4032.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No