Information card for entry 1566364

Structure parameters

• Formula: C15 H21 F2 N3 O
• Calculated formula: C15 H21 F2 N3 O
• SMILES: FC(F)(C(=O)/N=N/N(C(C)C)C(C)C)c1ccc(cc1)C
• Title of publication: Chemo- and regio-divergent access to fluorinated 1-alkyl and 1-acyl triazenes from alkynyl triazenes
• Authors of publication: Tan, Jin-Fay; Bormann, Carl Thomas; Severin, Kay; Cramer, Nicolai
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.5957 ± 0.0002 Å
• b: 9.9111 ± 0.0003 Å
• c: 10.2433 ± 0.0002 Å
• α: 104.216 ± 0.002°
• β: 114.117 ± 0.002°
• γ: 101.164 ± 0.002°
• Cell volume: 812.95 ± 0.04 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 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: 0.0378
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No