Information card for entry 7203235

Structure parameters

• Formula: C15 H6 Br F4 N
• Calculated formula: C15 H6 Br F4 N
• SMILES: Brc1ccc(cc1)/C=C/c1c(F)c(F)c(c(F)c1F)C#N
• Title of publication: Synthesis and crystal engineering of fluorinated stilbenes
• Authors of publication: Mariaca, Raúl; Behrnd, Norwid-Rasmus; Eggli, Patrick; Stoeckli-Evans, Helen; Hulliger, Jürg
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 222
• a: 9.3134 ± 0.001 Å
• b: 11.0006 ± 0.0008 Å
• c: 12.5519 ± 0.0014 Å
• α: 90°
• β: 97.193 ± 0.013°
• γ: 90°
• Cell volume: 1275.9 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No