Information card for entry 1575574

Structure parameters

• Formula: C52 H89 Ca I N2 O
• Calculated formula: C52 H89 Ca I N2 O
• 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: 17.1405 ± 0.0003 Å
• b: 16.1273 ± 0.0003 Å
• c: 37.6114 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10396.9 ± 0.4 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No