Information card for entry 7131986

Structure parameters

• Formula: C105 H78 B F4 Fe3 N18 O15
• Calculated formula: C105 H78 B0.9999 F3.9996 Fe3 N18 O15
• Title of publication: A Supramolecular Helicate with Two Independent Fe(II) Switchable Centres and a [Fe(anilate)3]3− Guest
• Authors of publication: BARRIOS MORENO, LEONI ALEJANDRA ALEJANDRA; Teat, Simon; Roubeau, Olivier; Aromi, Guillem
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 21.727 ± 0.003 Å
• b: 21.727 ± 0.003 Å
• c: 21.727 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10257 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2413
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.72932 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No