Information card for entry 7225471

Structure parameters

• Common name: 5a
• Chemical name: 3-(4-phenyl-1H-1,2,3-triazol-1-yl)-2H-chromen-2-one
• Formula: C17 H11 N3 O2
• Calculated formula: C17 H11 N3 O2
• SMILES: c1(=O)c(cc2ccccc2o1)n1cc(c2ccccc2)nn1
• Title of publication: Engineering organic semiconducting solids. Multicomponent access to crystalline 3-(4-aryl-1,2,3-triazolyl)coumarins
• Authors of publication: de la Cerda-Pedro, J. E.; Arcos-Ramos, R.; Maldonado-Domínguez, M.; Rojas-Lima, S.; Romero-Ávila, M.; Carreón-Castro, M. P.; Santillan, R.; Farfán, N.; López-Ruiz, H.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 29
• Pages of publication: 5562
• a: 12.9013 ± 0.0006 Å
• b: 7.3232 ± 0.0003 Å
• c: 15.7261 ± 0.0007 Å
• α: 90°
• β: 113.248 ± 0.005°
• γ: 90°
• Cell volume: 1365.14 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No