Information card for entry 7157217

Structure parameters

• Formula: C56 H107.75 N10 O8.5 S
• Calculated formula: C56 H107.75 N10 O8.5 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: 22.1618 ± 0.0009 Å
• b: 23.5118 ± 0.0009 Å
• c: 26.7043 ± 0.0011 Å
• α: 95.763 ± 0.002°
• β: 102.319 ± 0.002°
• γ: 108.227 ± 0.002°
• Cell volume: 12701 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.3157
• Weighted residual factors for all reflections included in the refinement: 0.3477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No