Information card for entry 1515265

Structure parameters

• Formula: C79 H85 Cl8 N5 S16
• Calculated formula: C79.5 H80 Cl8 N5 S16
• 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: 29.858 ± 0.006 Å
• b: 14.168 ± 0.003 Å
• c: 21.609 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9141 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.2526
• Residual factor for significantly intense reflections: 0.1431
• Weighted residual factors for significantly intense reflections: 0.3074
• Weighted residual factors for all reflections included in the refinement: 0.3361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.673
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No