Information card for entry 4031037

Structure parameters

• Formula: C60 H78 S12 Si2
• Calculated formula: C59.453 H78 S12 Si2
• SMILES: S(CCCC)C1=C(SCCCC)SC(=C2SC3=C(S2)C#CC(=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#CC2=C(SC(S2)=C2SC(=C(S2)SCCCC)SCCCC)C#CC#C3)S1
• Title of publication: Interactions between tetrathiafulvalene units in dimeric structures - the influence of cyclic cores.
• Authors of publication: Jiang, Huixin; Mazzanti, Virginia; Parker, Christian R.; Broman, Søren Lindbæk; Wallberg, Jens Heide; Lušpai, Karol; Brincko, Adam; Kjaergaard, Henrik G.; Kadziola, Anders; Rapta, Peter; Hammerich, Ole; Nielsen, Mogens Brøndsted
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 930 - 948
• a: 12.2093 ± 0.0006 Å
• b: 13.8951 ± 0.0009 Å
• c: 19.7678 ± 0.0013 Å
• α: 98.263 ± 0.002°
• β: 96.719 ± 0.002°
• γ: 90.646 ± 0.002°
• Cell volume: 3294.6 ± 0.3 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No