Information card for entry 1515263

Structure parameters

• Formula: C110 H110 Cl9 N7 S24
• Calculated formula: C108 H106 Cl5 N7 S24
• SMILES: [Cl-].ClCCl.ClCCl.S1c2c3[nH]c(c2SC1=C1Sc2c(S1)cccc2)C(C)(C)c1[nH]c(c2SC(Sc12)=C1Sc2c(S1)cccc2)C(C)(C)c1[nH]c(c2SC(Sc12)=C1Sc2c(S1)cccc2)C(C)(C)c1[nH]c(c2SC(Sc12)=C1Sc2c(S1)cccc2)C(C)(C)c1[nH]c(c2SC(Sc12)=C1Sc2c(S1)cccc2)C(C)(C)c1[nH]c(c2SC(Sc12)=C1Sc2c(S1)cccc2)C3(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthesis and recognition properties of higher order tetrathiafulvalene (TTF) calix[n]pyrroles (n = 4‒6)
• Authors of publication: Park, Jung Su; Bejger, Christopher; Larsen, Karina R.; Nielsen, Kent A.; Jana, Atanu; Lynch, Vincent M.; Jeppesen, Jan O.; Kim, Dongho; Sessler, Jonathan L.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 2685
• a: 31.769 ± 0.002 Å
• b: 20.0818 ± 0.0012 Å
• c: 24.852 ± 0.002 Å
• α: 90°
• β: 129.585 ± 0.003°
• γ: 90°
• Cell volume: 12219.2 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2891
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No