Information card for entry 1555099

Structure parameters

• Formula: C23 H14 F N3 O2
• Calculated formula: C23 H14 F N3 O2
• SMILES: o1c2ccccc2cc(c2nnn(c2c2ccccc2)c2ccc(F)cc2)c1=O
• Title of publication: Reaction engineering and photophysical studies of fully enriched C-vinyl-1,2,3-triazoles
• Authors of publication: Surendra Reddy, G.; Ramachary, Dhevalapally B.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3620
• a: 9.293 ± 0.005 Å
• b: 13.946 ± 0.005 Å
• c: 16.068 ± 0.005 Å
• α: 114.567 ± 0.005°
• β: 99.86 ± 0.005°
• γ: 93.392 ± 0.005°
• Cell volume: 1846.1 ± 1.3 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: 0.0733
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No