Information card for entry 2237581

Structure parameters

• Chemical name: 6,7-Difluoro-1,2,3,4-tetrahydroquinoxaline-5,8-dicarbonitrile
• Formula: C10 H6 F2 N4
• Calculated formula: C10 H6 F2 N4
• SMILES: C(#N)c1c(c(c(C#N)c2c1NCCN2)F)F
• Title of publication: 6,7-Difluoro-1,2,3,4-tetrahydroquinoxaline-5,8-dicarbonitrile
• Authors of publication: Qu, Bao-Hua; Jia, Xiao-Chuan; Li, Jing; He, Ming-Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o376
• a: 5.2173 ± 0.0009 Å
• b: 8.7011 ± 0.0015 Å
• c: 11.1453 ± 0.0019 Å
• α: 75.545 ± 0.002°
• β: 81.854 ± 0.002°
• γ: 76.427 ± 0.002°
• Cell volume: 474.39 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes