Information card for entry 2201333

Structure parameters

• Chemical name: 3,5-Difluorobenzonitrile
• Formula: C7 H3 F2 N
• Calculated formula: C7 H3 F2 N
• SMILES: N#Cc1cc(F)cc(c1)F
• Title of publication: 3,5-Difluorobenzonitrile
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o840 - o841
• a: 3.73 ± 0.004 Å
• b: 7.486 ± 0.004 Å
• c: 11.019 ± 0.005 Å
• α: 90°
• β: 94.34 ± 0.07°
• γ: 90°
• Cell volume: 306.8 ± 0.4 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes