Information card for entry 1546533

Structure parameters

• Formula: C498 H722 N171 O97 P16 S
• Calculated formula: C498 H722 N171 O97 P16 S
• SMILES: P(=O)([O-])(O)O.P(=O)(O)([O-])O.P(=O)(O)([O-])O.P(=O)([O-])(O)O.O=C1Nc2nc(c3nnn(c3)[C@@H](C(=O)Nc3nc(ccc3)c3nnn([C@@H](C(=O)Nc4nc(c5nnn([C@@H](C(=O)Nc6nc(c7nnn(c7)[C@@H]1C)ccc6)C)c5)ccc4)C)c3)C)ccc2.O=C1Nc2nc(c3nnn(c3)[C@@H](C(=O)Nc3nc(c4nnn([C@@H](C(=O)Nc5nc(c6nnn(c6)[C@@H](C(=O)Nc6nc(c7nnn(c7)[C@@H]1C)ccc6)C)ccc5)C)c4)ccc3)C)ccc2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.S(=O)(C)C
• 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: 26.9085 ± 0.0008 Å
• b: 36.123 ± 0.0011 Å
• c: 41.16 ± 0.003 Å
• α: 90°
• β: 92.306 ± 0.004°
• γ: 90°
• Cell volume: 39976 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2948
• Residual factor for significantly intense reflections: 0.1303
• Weighted residual factors for significantly intense reflections: 0.3123
• Weighted residual factors for all reflections included in the refinement: 0.4534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No