Information card for entry 4086042

Structure parameters

• Formula: C22 H17 N
• Calculated formula: C22 H17 N
• SMILES: c1(ccc(n1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: s-Block-Metal-Mediated Hydroamination of Diphenylbutadiyne with Primary Arylamines Using a Dipotassium Tetrakis(amino)calciate Precatalyst
• Authors of publication: Younis, Fadi M.; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3577
• a: 11.1769 ± 0.0003 Å
• b: 11.755 ± 0.0003 Å
• c: 5.8962 ± 0.0002 Å
• α: 90°
• β: 93.091 ± 0.002°
• γ: 90°
• Cell volume: 773.54 ± 0.04 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No