Information card for entry 4086038

Structure parameters

• Formula: C42 H35 N
• Calculated formula: C42 H35 N
• SMILES: n1c(c2c(C(=C(CC=C2c2ccccc2)c2ccccc2)c2ccccc2)c2c1ccc(c2)C(C)(C)C)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: 11.1588 ± 0.0002 Å
• b: 21.6115 ± 0.0002 Å
• c: 12.8659 ± 0.0002 Å
• α: 90°
• β: 90.509 ± 0.001°
• γ: 90°
• Cell volume: 3102.6 ± 0.08 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No