Information card for entry 7107961

Structure parameters

• Formula: C25 H23 N
• Calculated formula: C25 H23 N
• SMILES: N(/C(=C/C#Cc1ccccc1)c1ccccc1)(C(C)C)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: 9.7453 ± 0.0002 Å
• b: 11.3478 ± 0.0002 Å
• c: 17.388 ± 0.0002 Å
• α: 90°
• β: 94.617 ± 0.001°
• γ: 90°
• Cell volume: 1916.66 ± 0.06 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: 0.0444
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No