Information card for entry 4024246

Structure parameters

• Chemical name: trans-4-[6-(4-Nitrophenyl)hex-3-ene-1,5-diynyl]tetrathiafulvalene
• Formula: C18 H9 N O2 S4
• Calculated formula: C18 H9 N O2 S4
• SMILES: S1C(=CSC1=C1SC=CS1)C#C/C=C/C#Cc1ccc(N(=O)=O)cc1
• Title of publication: Synthesis and Characterization of Tetrathiafulvalene-Substituted Di- and Tetraethynylethenes with p-Nitrophenyl Acceptors
• Authors of publication: Asbjørn S. Andersson; Lasse Kerndrup; Anders Ø. Madsen; Kristine Kilså; Mogens Brøndsted Nielsen; Philip R. La Porta; Ivan Biaggio
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 375 - 382
• a: 25.862 ± 0.001 Å
• b: 12.875 ± 0.001 Å
• c: 20.539 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6838.9 ± 0.7 ų
• Cell temperature: 122.4 ± 0.5 K
• Ambient diffraction temperature: 122.4 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No