Information card for entry 7109572

Structure parameters

• Chemical name: 5,5'-Di(5''-tert-butyldimethylsilyl-2''-thienyl)- 3,3'-bi[thiophen-3(2H)-ylidene]-2,2'-dione
• Formula: C28 H36 O2 S4 Si2
• Calculated formula: C28 H36 O2 S4 Si2
• SMILES: C1(=O)/C(=C\2C(=O)SC(=C2)c2ccc(s2)[Si](C(C)(C)C)(C)C)C=C(S1)c1sc(cc1)[Si](C(C)(C)C)(C)C
• Title of publication: S-Pechmann dye: a thiolactone-containing organic dye with a pronounced electron-accepting character and its solid-state photophysical properties
• Authors of publication: Aiko Fukazawa; Makoto Adachi; Ken Nakakura; Shohei Saito; Shigehiro Yamaguchi
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7117
• a: 6.472 ± 0.006 Å
• b: 7.017 ± 0.006 Å
• c: 16.835 ± 0.016 Å
• α: 82.7 ± 0.04°
• β: 84.68 ± 0.04°
• γ: 78.4 ± 0.04°
• Cell volume: 741.1 ± 1.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1956
• Residual factor for significantly intense reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.2762
• Weighted residual factors for all reflections included in the refinement: 0.3482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No