Information card for entry 7204196

Structure parameters

• Chemical name: 2-(phenylpyrrolidin-1-yl-methylene)propanedinitrile
• Formula: C14 H13 N3
• Calculated formula: C14 H13 N3
• 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: 8.458 ± 0.0007 Å
• b: 14.1989 ± 0.0012 Å
• c: 10.5332 ± 0.0009 Å
• α: 90°
• β: 109.561 ± 0.004°
• γ: 90°
• Cell volume: 1191.97 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No