Information card for entry 4131610

Structure parameters

• Formula: C45.33 H18.67 Cl4 F10 N6 O4
• Calculated formula: C45.3333 H18.6667 Cl4 F10 N6 O4
• 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: 14.714 ± 0.0006 Å
• b: 15.8048 ± 0.0007 Å
• c: 17.2717 ± 0.0007 Å
• α: 78.062 ± 0.001°
• β: 69.374 ± 0.001°
• γ: 64.016 ± 0.001°
• Cell volume: 3372.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1414
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.3138
• Weighted residual factors for all reflections included in the refinement: 0.3325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No