Information card for entry 4104206

Structure parameters

• Formula: C20 H22 F6 Hg N6 O7 S2
• Calculated formula: C20 H22 F6 Hg N6 O7 S2
• SMILES: c12cccc3C=[N]4CCCC[N]5=Cc6cccc7[n]6[Hg]45([n]23)([N](=C1)N7C)(OS(=O)(C(F)(F)F)=O)[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: 8.9199 ± 0.0003 Å
• b: 25.1224 ± 0.0011 Å
• c: 14.8664 ± 0.0004 Å
• α: 90°
• β: 124.338 ± 0.002°
• γ: 90°
• Cell volume: 2750.82 ± 0.18 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: 0.0955
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No