Information card for entry 1512137

Structure parameters

• Chemical name: 4,10-bis(trimethylsilyl)-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-on
• Formula: C15 H20 O S2 Si2
• Calculated formula: C15 H20 O S2 Si2
• SMILES: c1(cc2c(C(=O)c3c2cc(s3)[Si](C)(C)C)s1)[Si](C)(C)C
• Title of publication: Molecular Origin of Isomerization Effects on Solid State Structures and Optoelectronic Properties: A Comparative Case Study of Isomerically Pure Dicyanomethylene Substituted Fused Dithiophenes
• Authors of publication: Wang, Zhihua; Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wei, Qiang; Wang, Hua; Sun, Haoran
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 33
• Pages of publication: 16759
• a: 6.9752 ± 0.0012 Å
• b: 21.458 ± 0.003 Å
• c: 24.8 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3711.9 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No