Information card for entry 4104205

Structure parameters

• Formula: C16 H12 F6 Hg N4 O8 S2
• Calculated formula: C16 H12 F6 Hg N4 O8 S2
• SMILES: c12cccc3C=[O][Hg]45([n]23)([n]2c(cccc2C=[O]5)C=[N]4N1C)(OS(=O)(C(F)(F)F)=O)OS(=O)(C(F)(F)F)=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: 12.1161 ± 0.0005 Å
• b: 21.7964 ± 0.0009 Å
• c: 8.5633 ± 0.0002 Å
• α: 90°
• β: 93.448 ± 0.002°
• γ: 90°
• Cell volume: 2257.37 ± 0.14 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: 0.0751
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1153
• 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: Yes
• Has Fobs: No