Information card for entry 7117162

Structure parameters

• Formula: C15 H8 Br N
• Calculated formula: C15 H8 Br N
• SMILES: Brc1ccc(C#Cc2ccc(C#N)cc2)cc1
• 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: 17.893 ± 0.004 Å
• b: 7.5409 ± 0.0014 Å
• c: 17.168 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2316.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.297
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No