Information card for entry 2200234

Structure parameters

• Common name: Pentafluorobenzonitrile
• Chemical name: Pentafluorobenzonitrile
• Formula: C7 F5 N
• Calculated formula: C7 F5 N
• SMILES: N#Cc1c(F)c(F)c(c(c1F)F)F
• Title of publication: Pentafluorobenzonitrile
• Authors of publication: Bond, Andrew D.; Davies, John E.; Griffiths, Joanne; Rawson, Jeremy M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o231 - o233
• a: 7.6864 ± 0.0005 Å
• b: 9.5175 ± 0.0003 Å
• c: 18.348 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1342.25 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections: 1.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes