Information card for entry 4026197

Structure parameters

• Common name: 2,6-Bis(triisopropylsilyl)-cyclopenta[2,1-b;3,4-b']dithiazole-4-one
• Chemical name: 2,6-Bis(triisopropylsilyl)-cyclopenta[2,1-b;3,4-b']dithiazole-4-one
• Formula: C25 H42 N2 O S2 Si2
• Calculated formula: C25 H42 N2 O S2 Si2
• SMILES: c12c(sc(n1)[Si](C(C)C)(C(C)C)C(C)C)c1c(C2=O)nc(s1)[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Mono- and Dicarbonyl-Bridged Tricyclic Heterocyclic Acceptors: Synthesis and Electronic Properties
• Authors of publication: Yulia A. Getmanenko; Chad Risko; Paul Tongwa; Eung-Gun Kim; Hong Li; Bhupinder Sandhu; Tatiana Timofeeva; Jean-Luc Brédas; Seth R. Marder
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2660 - 2671
• a: 14.4658 ± 0.0019 Å
• b: 14.4658 ± 0.0019 Å
• c: 13.482 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2821.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No