Information card for entry 7214455

Structure parameters

• Formula: C16 H16 N4
• Calculated formula: C16 H16 N4
• SMILES: c1ccccc1n1nnc(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: 5.8977 ± 0.0006 Å
• b: 7.4177 ± 0.0007 Å
• c: 30.865 ± 0.003 Å
• α: 91.949 ± 0.004°
• β: 92.578 ± 0.005°
• γ: 94.343 ± 0.004°
• Cell volume: 1344.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0884
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No