Information card for entry 7117163

Structure parameters

• Formula: C15 H9 N
• Calculated formula: C15 H9 N
• SMILES: N#Cc1ccc(C#Cc2ccccc2)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: 9.404 ± 0.003 Å
• b: 9.48 ± 0.003 Å
• c: 13.047 ± 0.004 Å
• α: 94.412 ± 0.006°
• β: 102.356 ± 0.006°
• γ: 103.038 ± 0.006°
• Cell volume: 1097.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No