Information card for entry 7157216

Structure parameters

• Formula: C43 H97 N7 O6 S
• Calculated formula: C43 H97 N7 O6 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: 9.1475 ± 0.0003 Å
• b: 22.3413 ± 0.0007 Å
• c: 12.6753 ± 0.0004 Å
• α: 90°
• β: 100.559 ± 0.001°
• γ: 90°
• Cell volume: 2546.55 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No