Information card for entry 1513507

Structure parameters

• Formula: C16 H14 N2
• Calculated formula: C16 H14 N2
• SMILES: N1(c2ccccc2)C(c2ccccc2CC1)C#N
• Title of publication: A Unique Combined Source of "CN" from 1,2-Dichloroethane and TMSN3 in the Copper-Catalyzed Cyanation of a C(sp(3))-H Bond Adjacent to a Nitrogen Atom.
• Authors of publication: Zhang, Gen; Ma, Yunxia; Cheng, Guangbin; Liu, Dabin; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 656 - 659
• a: 9.0174 ± 0.0007 Å
• b: 9.9046 ± 0.0009 Å
• c: 14.5441 ± 0.0012 Å
• α: 90°
• β: 97.245 ± 0.007°
• γ: 90°
• Cell volume: 1288.62 ± 0.19 ų
• Cell temperature: 295.96 ± 0.1 K
• Ambient diffraction temperature: 295.96 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No