Information card for entry 7155338

Structure parameters

• Formula: C118 H198 N33 O26.4 P3 S5
• Calculated formula: C118 H198 N33 O26.4 P3 S5
• Title of publication: Oxoanion binding to a cyclic pseudopeptide containing 1,4-disubstituted 1,2,3-triazole moieties.
• Authors of publication: Mungalpara, Disha; Kelm, Harald; Valkonen, Arto; Rissanen, Kari; Keller, Sandro; Kubik, Stefan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 102 - 113
• a: 32.0131 ± 0.0005 Å
• b: 15.5735 ± 0.0002 Å
• c: 14.771 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7364.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.1279
• Weighted residual factors for significantly intense reflections: 0.3742
• Weighted residual factors for all reflections included in the refinement: 0.3923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.76
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No