Information card for entry 4031940

Structure parameters

• Formula: C17 H23 N3
• Calculated formula: C17 H23 N3
• SMILES: C1(=NC(C(c2ccccc12)(CC)CC)=N)N1CCCC1
• Title of publication: 1,3,5-Triazapentadienes by Nucleophilic Addition to 1,3- and 1,4-Dinitriles-Sterically Constrained Examples by Incorporation into Cyclic Peripheries: Synthesis, Aggregation, and Photophysical Properties.
• Authors of publication: Wrobel, Agnes Johanna; Lucchesi, Ralph; Wibbeling, Birgit; Daniliuc, Constantin-Gabriel; Fröhlich, Roland; Würthwein, Ernst-Ulrich
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2849 - 2863
• a: 9.0878 ± 0.0001 Å
• b: 9.202 ± 0.0001 Å
• c: 9.5148 ± 0.0002 Å
• α: 95.924 ± 0.001°
• β: 110.639 ± 0.001°
• γ: 96.782 ± 0.001°
• Cell volume: 730.37 ± 0.02 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No