Information card for entry 7212737

Structure parameters

• Common name: 1-(4-Biphenylethynyl)-4-(4-(2-cyanoethylsulfanyl) phenyl)ethynyl-2,5-dihexyloxybenzene
• Chemical name: 1-(4-Biphenylethynyl)-4-[4-(2-cyanoethylsulfanyl) phenyl]ethynyl-2,5-dihexyloxybenzene
• Formula: C43 H45 N O2 S
• Calculated formula: C43 H45 N O2 S
• Title of publication: Comparative electrochemical and impedance studies of self-assembled rigid-rod molecular wires and alkanethiols on gold substrates.
• Authors of publication: Aguiar, Francisco A.; Campos, Rui; Wang, Changsheng; Jitchati, Rukkiat; Batsanov, Andrei S.; Bryce, Martin R.; Kataky, Ritu
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 14804 - 14811
• a: 11.5674 ± 0.0013 Å
• b: 11.8696 ± 0.0013 Å
• c: 13.9863 ± 0.0016 Å
• α: 106.21 ± 0.01°
• β: 102.5 ± 0.01°
• γ: 94.14 ± 0.01°
• Cell volume: 1782.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No