Information card for entry 4127966

Structure parameters

• Formula: C14 H12 N2
• Calculated formula: C14 H12 N2
• SMILES: n1c(ccc(c1C)C#N)c1ccc(cc1)C
• Title of publication: Generation of Halomethyl Radicals by Halogen Atom Abstraction and Their Addition Reactions with Alkenes.
• Authors of publication: Neff, Robynne K.; Su, Yong-Liang; Liu, Siqi; Rosado, Melina; Zhang, Xinhao; Doyle, Michael P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 42
• Pages of publication: 16643 - 16650
• a: 14.3745 ± 0.0004 Å
• b: 6.0487 ± 0.0002 Å
• c: 24.5776 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2136.95 ± 0.11 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No