Information card for entry 1569936

Structure parameters

• Common name: double helical capsule
• Formula: C159 H108.5 Ca N29 O62.5 S6
• Calculated formula: C159 H108.5 Ca N29 O62.5 S6
• Title of publication: Controlling aromatic helix dimerization in water by tuning charge repulsions.
• Authors of publication: Teng, Binhao; Mandal, Pradeep K.; Allmendinger, Lars; Douat, Céline; Ferrand, Yann; Huc, Ivan
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 40
• Pages of publication: 11251 - 11260
• a: 25.288 ± 0.003 Å
• b: 27.896 ± 0.004 Å
• c: 41.288 ± 0.002 Å
• α: 90.71 ± 0.04°
• β: 99.819 ± 0.001°
• γ: 116.18 ± 0.001°
• Cell volume: 25628 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1527
• Residual factor for significantly intense reflections: 0.1361
• Weighted residual factors for significantly intense reflections: 0.4112
• Weighted residual factors for all reflections included in the refinement: 0.4398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.909
• Diffraction radiation wavelength: 0.9184 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No