Information card for entry 4120905

Structure parameters

• Formula: C86 H68 Cl5 N4 P S16
• Calculated formula: C85 H64 Cl3 N4 P 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: 16.634 ± 0.003 Å
• b: 17.06 ± 0.004 Å
• c: 17.591 ± 0.004 Å
• α: 85.805 ± 0.012°
• β: 69.782 ± 0.011°
• γ: 65.015 ± 0.01°
• Cell volume: 4230.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0516
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No