Information card for entry 4130086

Structure parameters

• Formula: C14 H26 F4 N4 O2 Zn
• Calculated formula: C14 H26 F4 N4 O2 Zn
• SMILES: C(F)(F)[Zn]([O]=C1N(CCCN1C)C)(C(F)F)[O]=C1N(CCCN1C)C
• Title of publication: Direct Difluoromethylation of Aryl Halides via Base Metal Catalysis at Room Temperature.
• Authors of publication: Xu, Long; Vicic, David A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 8
• Pages of publication: 2536 - 2539
• a: 18.0565 ± 0.0014 Å
• b: 9.8443 ± 0.0008 Å
• c: 13.4192 ± 0.001 Å
• α: 90°
• β: 128.544 ± 0.001°
• γ: 90°
• Cell volume: 1865.6 ± 0.3 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No