Information card for entry 7204194

Structure parameters

• Chemical name: 2-(N,N-Dimethylamino-phenyl-methylene)propanedinitrile
• Formula: C12 H11 N3
• Calculated formula: C12 H11 N3
• SMILES: N#CC(C#N)=C(N(C)C)c1ccccc1
• Title of publication: The analogy between CO and C(CN)2. Part 2.1 Structural properties of N,N-dialkylaminobenzamides and the analogously substituted 2-(phenylmethylene)propanedinitriles
• Authors of publication: Karlsen, Hege; Kolsaker, Per; Rømming, Christian; Uggerud, Einar
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 404
• a: 7.1388 ± 0.0005 Å
• b: 7.9552 ± 0.0005 Å
• c: 9.4073 ± 0.0006 Å
• α: 90°
• β: 96.849 ± 0.003°
• γ: 90°
• Cell volume: 530.43 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0334
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No