Information card for entry 4103020

Structure parameters

• Formula: C32 H41 Ca I O3
• Calculated formula: C32 H41 Ca I O3
• Title of publication: Mechanistic Elucidation of the Formation of the Inverse Ca(I) Sandwich Complex [(thf)~3~Ca(μ-C~6~H~3~-1,3,5-Ph~3~)Ca(thf)~3~]and Stability of Aryl-Substituted Phenylcalcium Complexes
• Authors of publication: Sven Krieck; Helmar Görls; Matthias Westerhausen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12492 - 12501
• a: 10.3305 ± 0.0002 Å
• b: 39.9525 ± 0.0009 Å
• c: 8.7003 ± 0.0003 Å
• α: 90°
• β: 121.825 ± 0.002°
• γ: 90°
• Cell volume: 3051.03 ± 0.15 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No