Information card for entry 1546532

Structure parameters

• Formula: C56 H74 N21 O11 P2
• Calculated formula: C56 H74 N21 O11 P2
• Title of publication: Efficient stabilisation of a dihydrogenphosphate tetramer and a dihydrogenpyrophosphate dimer by a cyclic pseudopeptide containing 1,4-disubstituted 1,2,3-triazole moieties
• Authors of publication: Mungalpara, Disha; Valkonen, Arto; Rissanen, Kari; Kubik, Stefan
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 28.3369 ± 0.0004 Å
• b: 28.3369 ± 0.0004 Å
• c: 58.9056 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 40963 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 150
• Hermann-Mauguin space group symbol: P 3 2 1
• Hall space group symbol: P 3 2"
• Residual factor for all reflections: 0.1571
• Residual factor for significantly intense reflections: 0.1378
• Weighted residual factors for significantly intense reflections: 0.3698
• Weighted residual factors for all reflections included in the refinement: 0.3929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.355
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No