Information card for entry 7214456

Structure parameters

• Formula: C16 H16 N4
• Calculated formula: C16 H16 N4
• SMILES: c1ccccc1c1nnn(c1)c1ccc(cc1)N(C)C
• Title of publication: Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT.
• Authors of publication: Katan, Claudine; Savel, Paul; Wong, Bryan M.; Roisnel, Thierry; Dorcet, Vincent; Fillaut, Jean-Luc; Jacquemin, Denis
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 9064 - 9073
• a: 5.7857 ± 0.0005 Å
• b: 16.921 ± 0.002 Å
• c: 13.706 ± 0.0017 Å
• α: 90°
• β: 98.453 ± 0.004°
• γ: 90°
• Cell volume: 1327.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No