Information card for entry 7053456

Structure parameters

• Formula: C21 H12 O S2
• Calculated formula: C21 H12 O S2
• SMILES: s1cccc1c1ccc2c(c1)C(=O)c1c2ccc(c1)c1sccc1
• Title of publication: Synthesis and characterisation of fluorenone–thiophene-based donor–acceptor oligomers: role of moiety sequence upon packing and electronic properties
• Authors of publication: Porzio, William; Destri, Silvia; Pasini, Mariacecilia; Giovanella, Umberto; Ragazzi, Massimo; Scavia, Guido; Kotowski, Dariusz; Zotti, Gianni; Vercelli, Barbara
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1961
• a: 14.862 ± 0.002 Å
• b: 5.888 ± 0.002 Å
• c: 18.1 ± 0.003 Å
• α: 90°
• β: 93.09 ± 0.01°
• γ: 90°
• Cell volume: 1581.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2126
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections: 0.1853
• Weighted residual factors for significantly intense reflections: 0.1357
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for significantly intense reflections: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No