Information card for entry 4103018

Structure parameters

• Formula: C88 H113 Ca2 O10.5
• Calculated formula: C88 H113 Ca2 O10.5
• 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: 24.6771 ± 0.0005 Å
• b: 14.9476 ± 0.0004 Å
• c: 22.7395 ± 0.0005 Å
• α: 90°
• β: 92.546 ± 0.001°
• γ: 90°
• Cell volume: 8379.5 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1591
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2304
• Weighted residual factors for all reflections included in the refinement: 0.2772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No