Information card for entry 4028498

Structure parameters

• Chemical name: (E)-1-(4-iodo-2,6-bis(trifluoromethyl)phenyl)-3,3-diisopropyl- triaz-1-ene
• Formula: C14 H16 F6 I N3
• Calculated formula: C14 H16 F6 I N3
• SMILES: N(=N/N(C(C)C)C(C)C)\c1c(cc(I)cc1C(F)(F)F)C(F)(F)F
• Title of publication: ortho-Perfluoroalkylation and Ethoxycarbonyldifluoromethylation of Aromatic Triazenes
• Authors of publication: Andreas Hafner; Angela Bihlmeier; Martin Nieger; Wim Klopper; Stefan Bräse
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7938 - 7948
• a: 13.155 ± 0.002 Å
• b: 14.57 ± 0.002 Å
• c: 27.548 ± 0.004 Å
• α: 90°
• β: 90.26 ± 0.02°
• γ: 90°
• Cell volume: 5280 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No