Information card for entry 4031944

Structure parameters

• Formula: C21 H24 N4 O
• Calculated formula: C21 H24 N4 O
• SMILES: N1=C(N)c2ccccc2C2(/C1=N/c1ncccc1)CCCC2.C(=O)(C)C
• 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: 13.174 ± 0.0006 Å
• b: 9.647 ± 0.0004 Å
• c: 16.383 ± 0.0007 Å
• α: 90°
• β: 113.416 ± 0.002°
• γ: 90°
• Cell volume: 1910.63 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No