Information card for entry 7107960

Structure parameters

• Formula: C28 H21 N
• Calculated formula: C28 H21 N
• SMILES: N(C(=C\C#Cc1ccccc1)/c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Calciate-mediated intermolecular hydroamination of diphenylbutadiyne with secondary anilines
• Authors of publication: Carsten Glock; Helmar Gorls; Matthias Westerhausen
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7094
• a: 11.0644 ± 0.0004 Å
• b: 10.4214 ± 0.0005 Å
• c: 17.6016 ± 0.0008 Å
• α: 90°
• β: 97.73 ± 0.003°
• γ: 90°
• Cell volume: 2011.14 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No