Information card for entry 7215483

Structure parameters

• Formula: C51 H89 N3 O7
• Calculated formula: C51 H89 N3 O7
• Title of publication: The role of secondary ammonium cations in controlling the conformation of C3-symmetric acid moieties and its implication for the design of supramolecular capsules
• Authors of publication: Adalder, Tapas Kumar; Dastidar, Parthasarathi
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4867
• a: 29.446 ± 0.014 Å
• b: 39.144 ± 0.019 Å
• c: 17.41 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20067 ± 16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No