Information card for entry 1542702

Structure parameters

• Formula: C10 H6 F3 N3 O
• Calculated formula: C10 H6 F3 N3 O
• SMILES: C(C(C(c1ccc(cc1)C#N)O)=N#N)(F)(F)F
• Title of publication: Generation and Synthetic Application of Trifluoromethyl Diazomethane Utilizing Continuous Flow Technologies.
• Authors of publication: Pieber, Bartholomäus; Kappe, C. Oliver
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1076
• a: 7.0244 ± 0.0003 Å
• b: 7.2782 ± 0.0003 Å
• c: 10.394 ± 0.0004 Å
• α: 99.34 ± 0.002°
• β: 92.323 ± 0.001°
• γ: 91.732 ± 0.002°
• Cell volume: 523.55 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0521
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No