Information card for entry 4121510

Structure parameters

• Formula: C55 H57 F18 N25 O19 Pb3 S6
• Calculated formula: C55 H57 F18 N25 O19 Pb3 S6
• SMILES: c1cccc2[n]1[Pb]13456([N](=Cc7cccc(C=[N]3N(C)c3cncc([n]43)N(C)[N]5=Cc3cc4C=[N]5N(C)c8cc9[n](c[n]8[Pb]5([n]4c[n]63)([N]#CC)(OS(=O)(=O)C(F)(F)F)([OH2])OS(=O)(=O)C(F)(F)F)[Pb]3([N](=Cc4cccc[n]34)N9C)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)[n]17)N2C)([N]#CC)OS(=O)(=O)C(F)(F)F.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Coupled Nanomechanical Motions: Metal-Ion-Effected, pH-Modulated, Simultaneous Extension/Contraction Motions of Double-Domain Helical/Linear Molecular Strands.
• Authors of publication: Stadler, Adrian-Mihail; Lehn, Jean-Marie P
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 9
• Pages of publication: 3400 - 3409
• a: 17.9002 ± 0.0002 Å
• b: 17.2758 ± 0.0002 Å
• c: 28.6959 ± 0.0004 Å
• α: 90°
• β: 106.539 ± 0.001°
• γ: 90°
• Cell volume: 8506.78 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No