Information card for entry 2019552

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetraethyl-4,4'-(diazenediyl)dianiline
• Formula: C20 H28 N4
• Calculated formula: C20 H28 N4
• SMILES: CCN(c1ccc(cc1)/N=N/c1ccc(cc1)N(CC)CC)CC
• Title of publication: Substituent effects in <i>trans</i>-<i>p</i>,<i>p</i>'-disubstituted azobenzenes: X-ray structures at 100K and DFT-calculated structures
• Authors of publication: Gajda, Katarzyna; Zarychta, Bartosz; Daszkiewicz, Zdzisław; Domański, Andrzej A.; Ejsmont, Krzysztof
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 575 - 579
• a: 14.0805 ± 0.0003 Å
• b: 7.9682 ± 0.0002 Å
• c: 21.189 ± 0.0005 Å
• α: 90°
• β: 128.989 ± 0.002°
• γ: 90°
• Cell volume: 1847.82 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0612
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes