Information card for entry 4120904

Structure parameters

• Formula: C69 H66 Cl3 N5 S16
• Calculated formula: C68.5 H64.5 Cl2 N5 S16
• Title of publication: Three Distinct Equilibrium States via Self-Assembly: Simple Access to a Supramolecular Ion-Controlled NAND Logic Gate
• Authors of publication: Dong Sub Kim; Vincent M. Lynch; Jung Su Park; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14889 - 14894
• a: 25.136 ± 0.011 Å
• b: 22.46 ± 0.009 Å
• c: 25.993 ± 0.011 Å
• α: 90°
• β: 93.64 ± 0.04°
• γ: 90°
• Cell volume: 14645 ± 11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.2004
• Residual factor for significantly intense reflections: 0.1156
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No