Information card for entry 7117161

Structure parameters

• Formula: C15 H6 Br F2 N
• Calculated formula: C15 H6 Br F2 N
• SMILES: Brc1cc(F)c(cc1F)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: 5.7972 ± 0.0009 Å
• b: 8.6736 ± 0.0014 Å
• c: 12.715 ± 0.002 Å
• α: 73.612 ± 0.003°
• β: 85.418 ± 0.003°
• γ: 86.061 ± 0.003°
• Cell volume: 610.7 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No