Information card for entry 7228452

Structure parameters

• Formula: C225.11 H259.71 Cl8.74 N24 O42.2
• Calculated formula: C225.115 H259.733 Cl8.727 N24 O42.206
• Title of publication: On the mechanism of mechanochemical molecular encapsulation in peptidic capsules
• Authors of publication: Szymański, M. P.; Jędrzejewska, H.; Wierzbicki, M.; Szumna, A.
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2017
• a: 17.77 ± 0.0004 Å
• b: 18.09 ± 0.0005 Å
• c: 19.19 ± 0.002 Å
• α: 112.63°
• β: 96.4°
• γ: 99.29°
• Cell volume: 5516.2 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7085 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No