Information card for entry 4120902

Structure parameters

• Formula: C36 H42 N6 O2
• Calculated formula: C36 H42 N6 O2
• SMILES: c12C(c3[nH]c([C@@](c4ccc([nH]4)C(c4[nH]c([C@](c([nH]1)cc2)(C)c1ccncc1)cc4)(C)C)(C)c1ccncc1)cc3)(C)C.O.O
• 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: 17.9 ± 0.013 Å
• b: 12.76 ± 0.009 Å
• c: 14.882 ± 0.011 Å
• α: 90°
• β: 102.724 ± 0.009°
• γ: 90°
• Cell volume: 3316 ± 4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No