Information card for entry 1546534

Structure parameters

• Formula: C585 H888 N173 O108 P16
• Calculated formula: C585 H888 N173 O108 P16
• 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: 22.1903 ± 0.0003 Å
• b: 31.9713 ± 0.0004 Å
• c: 61.8821 ± 0.0004 Å
• α: 76.0283 ± 0.0008°
• β: 79.8139 ± 0.0008°
• γ: 73.4101 ± 0.0011°
• Cell volume: 40554.3 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1171
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2302
• Weighted residual factors for all reflections included in the refinement: 0.271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No