Information card for entry 7157218

Structure parameters

• Formula: C57 H109 N11 O8 S
• Calculated formula: C57 H108.999 N11 O8 S
• Title of publication: Chelate effects in sulfate binding by amide/urea-based ligands.
• Authors of publication: Jia, Chuandong; Wang, Qi-Qiang; Begum, Rowshan Ara; Day, Victor W.; Bowman-James, Kristin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 25
• Pages of publication: 6953 - 6957
• a: 59.086 ± 0.002 Å
• b: 9.0002 ± 0.0004 Å
• c: 18.4644 ± 0.0006 Å
• α: 90.05 ± 0.002°
• β: 105.8 ± 0.002°
• γ: 89.986 ± 0.002°
• Cell volume: 9448.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: C 1
• Hall space group symbol: C 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No