Information card for entry 1571751

Structure parameters

• Formula: C192 H144 Br F18 Fe2 N36 O4 P3
• Calculated formula: C180 H120 Br F18 Fe2 N36 P3
• Title of publication: Engineered π⋯π interactions favour supramolecular dimers X@[FeL₃]₂ (X = Cl, Br, I): solid state and solution structure.
• Authors of publication: Risa, Arnau; Barrios, Leoní A; Diego, Rosa; Roubeau, Olivier; Aleshin, Dmitry Y.; Nelyubina, Yulia; Novikov, Valentin; Teat, Simon J.; Ribas-Ariño, Jordi; Aromí, Guillem
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 9047 - 9053
• a: 26.5373 ± 0.0007 Å
• b: 26.5373 ± 0.0007 Å
• c: 26.5373 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18688.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No