Information card for entry 4104211

Structure parameters

• Formula: C19 H20 F6 N6 O7 S2 Zn
• Calculated formula: C19 H20 F6 N6 O7 S2 Zn
• SMILES: c12cccc3[n]2[Zn]245([N](=Cc6cccc(C=[N]4CCC[N]5=C1)[n]26)N3C)(OS(=O)(=O)C(F)(F)F)[OH2].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Adaptation to Shape Switching by Component Selection in a Constitutional Dynamic System
• Authors of publication: Sébastien Ulrich; Jean-Marie Lehn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5546 - 5559
• a: 8.9789 ± 0.0002 Å
• b: 24.7904 ± 0.0007 Å
• c: 11.9554 ± 0.0003 Å
• α: 90°
• β: 92.939 ± 0.002°
• γ: 90°
• Cell volume: 2657.66 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No