Information card for entry 2204602

Structure parameters

• Chemical name: 2,6-Difluorobenzonitrile
• Formula: C7 H3 F2 N
• Calculated formula: C7 H3 F2 N
• SMILES: c1(c(F)cccc1F)C#N
• Title of publication: 2,6-Difluorobenzonitrile
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2189 - o2190
• a: 6.8164 ± 0.0017 Å
• b: 7.2165 ± 0.0018 Å
• c: 7.2951 ± 0.0018 Å
• α: 111.4 ± 0.01°
• β: 104.57 ± 0.01°
• γ: 101.06 ± 0.01°
• Cell volume: 306.93 ± 0.14 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes