Information card for entry 7117160

Structure parameters

• Formula: C15 H4 Br F4 N
• Calculated formula: C15 H4 Br F4 N
• SMILES: Brc1c(F)c(F)c(c(F)c1F)C#Cc1ccc(cc1)C#N
• Title of publication: Two-dimensional bricklayer arrangements of tolans using halogen bonding interactions
• Authors of publication: Fanny Frausto; Zachary C. Smith; Terry E. Haas; Samuel W. Thomas III
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8825
• a: 13.2997 ± 0.0014 Å
• b: 9.7019 ± 0.0011 Å
• c: 19.917 ± 0.002 Å
• α: 90°
• β: 102.415 ± 0.003°
• γ: 90°
• Cell volume: 2509.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No