Information card for entry 7117159

Structure parameters

• Formula: C15 H8 I N
• Calculated formula: C15 H8 I N
• SMILES: Ic1ccc(cc1)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: 18.421 ± 0.003 Å
• b: 7.6185 ± 0.0014 Å
• c: 17.387 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2440.1 ± 0.7 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: 0.0503
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No