Information card for entry 2017208

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Diethyl-<i>N</i>'-[(<i>E</i>)-4-pyridylmethylene]benzene- 1,4-diamine
• Formula: C16 H19 N3
• Calculated formula: C16 H19 N3
• SMILES: N(c1ccc(/N=C/c2ccncc2)cc1)(CC)CC
• Title of publication: <i>N</i>,<i>N</i>-Diethyl-<i>N</i>'-[(<i>E</i>)-4-pyridylmethylene]benzene-1,4-diamine: a combined X-ray and density functional theory study
• Authors of publication: Seidel, Rüdiger W.; Sheldrick, William S.; Kolev, Tsonko M.; Koleva, Bojidarka B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o385 - o387
• a: 12.7984 ± 0.0005 Å
• b: 14.8116 ± 0.0006 Å
• c: 7.2524 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1374.8 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes