Information card for entry 4031946

Structure parameters

• Formula: C14 H8 N2
• Calculated formula: C14 H8 N2
• SMILES: c1(c(cccc1)C#N)c1c(cccc1)C#N
• 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: 15.8339 ± 0.0004 Å
• b: 3.9749 ± 0.0001 Å
• c: 16.9483 ± 0.0004 Å
• α: 90°
• β: 101.628 ± 0.001°
• γ: 90°
• Cell volume: 1044.8 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No