Information card for entry 1515000

Structure parameters

• Formula: C20 H14 N2
• Calculated formula: C20 H14 N2
• SMILES: N#CC(=C\c1ccccc1)/C=C/C(=C/c1ccccc1)C#N
• Title of publication: Functionalizing molecular wires: a tunable class of α,ω-diphenyl-μ,ν-dicyano-oligoenes
• Authors of publication: Meisner, Jeffrey S.; Sedbrook, Danielle F.; Krikorian, Markrete; Chen, Jun; Sattler, Aaron; Carnes, Matthew E.; Murray, Christopher B.; Steigerwald, Michael; Nuckolls, Colin
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1007
• a: 10.7874 ± 0.0015 Å
• b: 6.1038 ± 0.0008 Å
• c: 11.5494 ± 0.0016 Å
• α: 90°
• β: 104.177 ± 0.002°
• γ: 90°
• Cell volume: 737.3 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No