Information card for entry 1515004

Structure parameters

• Formula: C33 H28 Cl2 N2
• Calculated formula: C33 H28 Cl2 N2
• SMILES: N#CC(=C\C=C\C=C\C=C\c1ccccc1)/C=C/C(=C/C=C/C=C/C=C/c1ccccc1)C#N.ClCCl
• 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: 25.388 ± 0.011 Å
• b: 11.126 ± 0.005 Å
• c: 9.788 ± 0.004 Å
• α: 90°
• β: 94.187 ± 0.007°
• γ: 90°
• Cell volume: 2757 ± 2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2301
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No