Information card for entry 1571752

Structure parameters

• Formula: C195 H152 F15.66 Fe2 I2.17 N36 O6 P2.61
• Calculated formula: C180 H120 F15.6636 Fe2 I2.1682 N36 O P2.6106
• 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: 26.532 ± 0.003 Å
• b: 26.532 ± 0.003 Å
• c: 26.532 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18677 ± 4 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: 0.0546
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.72932 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No