Information card for entry 4103019

Structure parameters

• Formula: C26 H38 Ca N6
• Calculated formula: C26 H38 Ca N6
• SMILES: [Ca]1234([N]5(C[N]1(C[N]2(C5)C)C)C)([N]1(C[N]3(C[N]4(C1)C)C)C)(Cc1ccccc1)Cc1ccccc1
• 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: 16.2058 ± 0.0003 Å
• b: 8.3923 ± 0.0002 Å
• c: 20.4013 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2774.66 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No