Information card for entry 1573376

Structure parameters

• Formula: C9 H7 F6 N5
• Calculated formula: C9 H7 F6 N5
• SMILES: n1cc(cc(c1)C1(NN1)C(F)(F)F)C1(NN1)C(F)(F)F
• Title of publication: A diazirine's central carbon is sp²-hybridized, facilitating conjugation to dye molecules.
• Authors of publication: Michelini, Lorenzo; Slaney, Tanya; Virk, Seerat; Rafic, Estefanía; Qie, L. Charlie; Corejova, Klara; Lepage, Mathieu L.; Musolino, Stefania F.; Oliver, Allen G.; Etchenique, Roberto; Hong, W. David; DiLabio, Gino A.; Wulff, Jeremy E.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 970 - 979
• a: 10.0705 ± 0.0007 Å
• b: 18.6804 ± 0.0012 Å
• c: 5.758 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1083.2 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No