Information card for entry 7225475

Structure parameters

• Common name: 5h
• Chemical name: 3-(4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)-2H-chromen-2-one
• Formula: C17 H10 F N3 O2
• Calculated formula: C17 H10 F N3 O2
• SMILES: c1(=O)c(cc2ccccc2o1)n1cc(c2ccc(cc2)F)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: 5.8032 ± 0.0003 Å
• b: 7.5652 ± 0.0004 Å
• c: 15.7517 ± 0.0007 Å
• α: 79.805 ± 0.004°
• β: 89.756 ± 0.004°
• γ: 84.314 ± 0.004°
• Cell volume: 677.21 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No