Information card for entry 1515001

Structure parameters

• Formula: C32 H32 N4 O6
• Calculated formula: C32 H32 N4 O6
• SMILES: N#CC(=C\C=C\c1ccc(cc1)C(=O)O)/C=C/C(=C/C=C/c1ccc(cc1)C(=O)O)C#N.O=CN(C)C.O=CN(C)C
• 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: 6.2483 ± 0.001 Å
• b: 7.152 ± 0.0011 Å
• c: 16.741 ± 0.003 Å
• α: 101.417 ± 0.002°
• β: 91.557 ± 0.003°
• γ: 92.041 ± 0.002°
• Cell volume: 732.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No