Information card for entry 4131611

Structure parameters

• Formula: C84 H64 F15 N13 O3
• Calculated formula: C84 H64 F15 N13 O3
• Title of publication: Tren-Capped Hexaphyrin Zinc Complexes: Interplaying Molecular Recognition, Möbius Aromaticity, and Chirality.
• Authors of publication: Ruffin, Hervé; Nyame Mendendy Boussambe, Gildas; Roisnel, Thierry; Dorcet, Vincent; Boitrel, Bernard; Le Gac, Stéphane
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 39
• Pages of publication: 13847 - 13857
• a: 18.035 ± 0.002 Å
• b: 31.918 ± 0.004 Å
• c: 16.6641 ± 0.0018 Å
• α: 90°
• β: 112.641 ± 0.004°
• γ: 90°
• Cell volume: 8853.3 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1472
• Residual factor for significantly intense reflections: 0.1062
• Weighted residual factors for significantly intense reflections: 0.2874
• Weighted residual factors for all reflections included in the refinement: 0.3228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No