Information card for entry 7203786

Structure parameters

• Chemical name: 3-[4,5-Bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-(4-nitrophenyl)propyne
• Formula: C16 H11 N O6 S2
• Calculated formula: C16 H11 N O6 S2
• SMILES: S1C(SC(=C1C(=O)OC)C(=O)OC)=CC#Cc1ccc(N(=O)=O)cc1
• Title of publication: Acetylenic dithiafulvene derived donor‒π‒acceptor dyads: synthesis, electrochemistry and non-linear optical properties
• Authors of publication: Nielsen, Mogens Brøndsted; Petersen, Jan Conrad; Thorup, Niels; Jessing, Mikkel; Andersson, Asbjørn Sune; Jepsen, Anne Sofie; Gisselbrecht, Jean-Paul; Boudon, Corinne; Gross, Maurice
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2005
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 2599
• a: 16.5249 ± 0.0019 Å
• b: 5.6048 ± 0.0006 Å
• c: 17.472 ± 0.002 Å
• α: 90°
• β: 99.608 ± 0.002°
• γ: 90°
• Cell volume: 1595.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No