Information card for entry 1553239

Structure parameters

• Formula: C29 H24 Cl2 F6 N4 O4
• Calculated formula: C29 H24 Cl2 F6 N4 O4
• 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: 14.9981 ± 0.0003 Å
• b: 14.2324 ± 0.0003 Å
• c: 14.6364 ± 0.0003 Å
• α: 90°
• β: 103.93 ± 0.001°
• γ: 90°
• Cell volume: 3032.39 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No