Information card for entry 4037138

Structure parameters

• Formula: C42 H44 Br2 S8
• Calculated formula: C42 H44 Br2 S8
• SMILES: c12c3ccc(cc3C(c1cc1c3ccc(cc3C(c1c2)=C1SC(=C(S1)SCCCC)SCCCC)Br)=C1SC(=C(S1)SCCCC)SCCCC)Br
• Title of publication: Synthesis and Single-Molecule Conductances of Neutral and Cationic Indenofluorene-Extended Tetrathiafulvalenes: Kondo Effect Molecules.
• Authors of publication: Mansø, Mads; Koole, Max; Mulder, Maarten; Olavarria-Contreras, Ignacio J; Andersen, Cecilie Lindholm; Jevric, Martyn; Broman, Søren Lindbæk; Kadziola, Anders; Hammerich, Ole; van der Zant, Herre S. J.; Nielsen, Mogens Brøndsted
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8406 - 8414
• a: 9.3977 ± 0.0016 Å
• b: 14.478 ± 0.003 Å
• c: 17.17 ± 0.003 Å
• α: 68.007 ± 0.005°
• β: 79.865 ± 0.005°
• γ: 75.921 ± 0.005°
• Cell volume: 2091.7 ± 0.7 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2136
• Residual factor for significantly intense reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.2498
• Weighted residual factors for all reflections included in the refinement: 0.3145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No