Information card for entry 4105245

Structure parameters

• Chemical name: 1,8-Di(4-pyridyl)-1,3,5,7-octatetrayne
• Formula: C18 H8 N2
• Calculated formula: C18 H8 N2
• SMILES: c1cc(ccn1)C#CC#CC#CC#Cc1ccncc1
• Title of publication: Oligoyne Single Molecule Wires
• Authors of publication: Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce; Santiago Martín; Richard J. Nichols; Simon J. Higgins; Víctor M. García-Suárez; Colin J. Lambert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15647 - 15654
• a: 3.769 ± 0.0005 Å
• b: 18.064 ± 0.002 Å
• c: 9.6698 ± 0.0013 Å
• α: 90°
• β: 99.88 ± 0.01°
• γ: 90°
• Cell volume: 648.59 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No