Information card for entry 7114977

Structure parameters

• Chemical name: 4-bromo-2,3,5,6-fluorobenzonitrile
• Formula: C7 Br F4 N
• Calculated formula: C7 Br F4 N
• SMILES: Brc1c(F)c(F)c(C#N)c(F)c1F
• Title of publication: Inducing structural polarity using fluorinated organics: X-ray crystal structures of p-XC6F4CN (X = Cl, Br, I)Electronic supplementary data (ESI) available: the crystal structure of p-BrC6F4CN in .pdb format. See http://www.rsc.org/suppdata/cc/b1/b107665p/
• Authors of publication: Bond, Andrew D.; Griffiths, Joanna; Rawson, Jeremy M.; Hulliger, Jürg
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 23
• Pages of publication: 2488
• a: 14.6736 ± 0.0012 Å
• b: 8.2804 ± 0.0005 Å
• c: 6.1368 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 745.64 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No