Information card for entry 1553744

Structure parameters

• Formula: C84 H108 Si4
• Calculated formula: C84 H108 Si4
• SMILES: c1c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3ccccc3c(c2cc2c3ccc(CCc4c5cc6c(c7ccccc7c(c6cc5c(cc4)CC3)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)c12)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: 6,6′,11,11′-Tetra((triisopropylsilyl)ethynyl)-anti-[2.2](1,4)tetracenophane: a covalently coupled tetracene dimer and its structural, electrochemical, and photophysical characterization
• Authors of publication: Bettinger, Holger F.; Einholz, Ralf; Göttler, Andreas; Junge, Marc; Sättele, Marie-Sophie; Schnepf, Andreas; Schrenk, Claudio; Schundelmeier, Simon; Speiser, Bernd
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 853
• a: 8.2685 ± 0.0016 Å
• b: 13.793 ± 0.003 Å
• c: 17.645 ± 0.003 Å
• α: 72.588 ± 0.003°
• β: 88.716 ± 0.003°
• γ: 77.009 ± 0.002°
• Cell volume: 1868.8 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0904
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No