Information card for entry 1575573

Structure parameters

• Formula: C92 H144 Ca2 I2 N4
• Calculated formula: C92 H144 Ca2 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: 21.0407 ± 0.0003 Å
• b: 20.0279 ± 0.0002 Å
• c: 20.3948 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8594.39 ± 0.17 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No