Information card for entry 1575575

Structure parameters

• Formula: C86 H138 Ba2 I2 N4
• Calculated formula: C86 H138 Ba2 I2 N4
• Title of publication: Trends in benzene inverse sandwich complexes of the alkaline-earth metals Mg, Ca, Sr and Ba.
• Authors of publication: Jędrzkiewicz, Dawid; Morasch, Michael; Townrow, Oliver P. E.; Rösch, Bastian; Langer, Jens; Mathe, Zachary; Harder, Sjoerd
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 17793 - 17802
• a: 19.9739 ± 0.0001 Å
• b: 19.9739 ± 0.0001 Å
• c: 24.5351 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9788.44 ± 0.17 ų
• Cell temperature: 99.99 ± 0.13 K
• Ambient diffraction temperature: 99.99 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 120
• Hermann-Mauguin space group symbol: I -4 c 2
• Hall space group symbol: I -4 -2c
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No