Information card for entry 4110661

Structure parameters

• Formula: C14 H14 N2
• Calculated formula: C14 H14 N2
• SMILES: N1c2ccc(cc2C=C2CCCC12C)C#N
• Title of publication: Tropene Derivatives by Sequential Intermolecular and Transannular, Intramolecular Palladium-Catalyzed Hydroamination of Cycloheptatriene
• Authors of publication: Norio Sakai; André Ridder; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8134 - 8135
• a: 17.678 ± 0.004 Å
• b: 5.8367 ± 0.0012 Å
• c: 10.929 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1127.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No