Information card for entry 4080696

Structure parameters

• Formula: C33 H59 Ca N5
• Calculated formula: C33 H59 Ca N5
• SMILES: [Ca]12(Nc3c(cccc3C(C)C)C(C)C)(Nc3c(cccc3C(C)C)C(C)C)[N](C)(C)CC[N]1(C)CC[N]2(C)C
• Title of publication: 2,6-Diisopropylphenylamides of Potassium and Calcium: A Primary Amido Ligand in s-Block Metal Chemistry with an Unprecedented Catalytic Reactivity
• Authors of publication: Glock, Carsten; Younis, Fadi M.; Ziemann, Steffen; Görls, Helmar; Imhof, Wolfgang; Krieck, Sven; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2649
• a: 9.2687 ± 0.0003 Å
• b: 13.4006 ± 0.0002 Å
• c: 14.0694 ± 0.0003 Å
• α: 90°
• β: 90.141 ± 0.001°
• γ: 90°
• Cell volume: 1747.5 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No