Information card for entry 2001956

Structure parameters

• Chemical name: 3-(N,N-dibenzylamino)phenylacetonitrile
• Formula: C22 H21 N2
• Calculated formula: C22 H20 N2
• SMILES: N#CCc1cccc(c1)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: Structure and conformation of 3-(dibenzylamino)phenylacetonitrile
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Zouaoui, A.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 2
• Pages of publication: 278 - 282
• a: 6.025 ± 0.001 Å
• b: 15.99 ± 0.005 Å
• c: 17.921 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1726.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0298
• Goodness-of-fit parameter for significantly intense reflections: 0.4815
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: X-rayCu-Kαmean
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No