Information card for entry 4332452

Structure parameters

• Formula: C100 H80 F12 N10 O12 S4 Zn2
• Calculated formula: C100 H80 F12 N10 O12 S4 Zn2
• SMILES: c1(c2cc3c4[n]([Zn]56([n]3c(c2)c2[n]5cccc2)[n]2c3c(ccc2c2c(cc(cc2C)C)C)ccc2ccc([n]6c32)c2c(cc(cc2C)C)C)cccc4)ccc(cc1)c1cc2c3[n]([Zn]45([n]2c(c1)c1[n]4cccc1)[n]1c2c(ccc1c1c(cc(cc1C)C)C)ccc1ccc([n]5c21)c1c(cc(cc1C)C)C)cccc3.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: The HETTAP Approach: Self-Assembly and Metal Ion Sensing of Dumbbell-Shaped Molecules and Clip Molecules
• Authors of publication: Schmittel, Michael; Kalsani, Venkateshwarlu; Mal, Prasenjit; Bats, Jan W.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6370 - 6377
• a: 11.521 ± 0.002 Å
• b: 17.185 ± 0.004 Å
• c: 18.164 ± 0.004 Å
• α: 114.937 ± 0.012°
• β: 94.469 ± 0.019°
• γ: 105.15 ± 0.02°
• Cell volume: 3074.1 ± 1.3 ų
• Cell temperature: 156 ± 2 K
• Ambient diffraction temperature: 156 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2382
• Residual factor for significantly intense reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.2564
• Weighted residual factors for all reflections included in the refinement: 0.293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No