Information card for entry 4102020

Structure parameters

• Chemical name: 10,25-Diphenyl-5,15,20,30-tetramesityl-A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)bis(trifluoroacetic acid) salt, tetrakis(trifluoroacetic acid) solvate
• Formula: C94 H78 F18 N4 O12
• Calculated formula: C94 H78 F18 N4 O12
• Title of publication: Three-Level Topology Switching in a Molecular Möbius Band
• Authors of publication: Marcin Stępień; Bartosz Szyszko; Lechosław Latos-Grażyński
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3140 - 3152
• a: 14.9937 ± 0.0004 Å
• b: 8.5295 ± 0.0003 Å
• c: 32.9024 ± 0.001 Å
• α: 90°
• β: 91.939 ± 0.003°
• γ: 90°
• Cell volume: 4205.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No