Information card for entry 1540707

Structure parameters

• Common name: hd_bam
• Chemical name: hd_bam_0ma
• Formula: C21 H16 F2 N4 O4
• Calculated formula: C21 H16 F2 N4 O4
• SMILES: c1(c(cc(cc1)N(=O)=O)N(=O)=O)N/N=C/C(c1ccc(cc1)c1ccc(cc1)C)(F)F
• Title of publication: Catalytic activation of a single C‒F bond in trifluoromethyl arenes
• Authors of publication: Dang, Hester; Whittaker, Aaron M.; Lalic, Gojko
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 505
• a: 24.4634 ± 0.0019 Å
• b: 6.1982 ± 0.0004 Å
• c: 25.443 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3857.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No