Information card for entry 7110403

Structure parameters

• Chemical name: 2-(8-dimethylamino)naphth-1-yl)ethene-1,1-dinitrile
• Formula: C16 H13 N3
• Calculated formula: C16 H13 N3
• SMILES: N(c1cccc2cccc(c12)C=C(C#N)C#N)(C)C
• Title of publication: Addition of nucleophiles to electron-deficient alkenes: structural studies on the incipient reaction and the zwitterionic intermediate
• Authors of publication: Bell, Paul C.; Wallis, John D.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 3
• Pages of publication: 257
• a: 13.606 ± 0.01 Å
• b: 9.042 ± 0.005 Å
• c: 11.073 ± 0.01 Å
• α: 90°
• β: 103.38 ± 0.02°
• γ: 90°
• Cell volume: 1325.3 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.1144
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.124
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No