Information card for entry 1553240

Structure parameters

• Formula: C11 H10 F3 N3
• Calculated formula: C11 H10 F3 N3
• SMILES: n1(nc(cc1N)C)c1ccc(C(F)(F)F)cc1
• Title of publication: A multistep continuous flow synthesis machine for the preparation of pyrazoles <i>via</i> a metal-free amine-redox process.
• Authors of publication: Poh, Jian-Siang; Browne, Duncan L.; Ley, Steven V.
• Journal of publication: Reaction chemistry & engineering
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 101 - 105
• a: 12.275 ± 0.0008 Å
• b: 7.265 ± 0.0005 Å
• c: 12.6939 ± 0.0008 Å
• α: 90°
• β: 107.016 ± 0.002°
• γ: 90°
• Cell volume: 1082.46 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No