Information card for entry 1515264

Structure parameters

• Formula: C110 H127 Cl3 N6 S20
• Calculated formula: C109 H132 Cl N6 S20
• 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: 28.3045 ± 0.0009 Å
• b: 24.6469 ± 0.0008 Å
• c: 17.5652 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12253.8 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.651
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No