Information card for entry 7154787

Structure parameters

• Formula: C42 H30 S18
• Calculated formula: C42 H30 S18
• SMILES: S(CC)C1=C(SCC)SC(S1)=C1SC2=C(S1)C#CC#CC1=C(SC(S1)=C1SC(=C(S1)SCC)SCC)C#CC#CC1=C(SC(S1)=C1SC(=C(SCC)S1)SCC)C#CC#C2
• Title of publication: On the association of neutral and cationic tris(tetrathiafulvaleno)dodecadehydro[18]annulenes.
• Authors of publication: Parker, Christian R.; Lincke, Kasper; Christensen, Mikkel A.; Lušpai, Karol; Rapta, Peter; Sørensen, Thomas Just; Morsing, Thorbjørn J; Du, Lin; Kjaergaard, Henrik G.; Hammerich, Ole; Diederich, François; Nielsen, Mogens Brøndsted
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 425 - 429
• a: 10.5994 ± 0.0008 Å
• b: 14.6173 ± 0.0014 Å
• c: 16.0206 ± 0.0013 Å
• α: 91.305 ± 0.003°
• β: 90.921 ± 0.003°
• γ: 103.62 ± 0.004°
• Cell volume: 2411.1 ± 0.4 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No