Information card for entry 1505499

Structure parameters

• Formula: C18 H10 S2
• Calculated formula: C18 H10 S2
• SMILES: c1cc2c(s1)c1cc3ccc4c(c3cc1cc2)scc4
• Title of publication: Synthesis and structures of novel luminescent bent acenedithiophenes.
• Authors of publication: Pietrangelo, Agostino; MacLachlan, Mark J.; Wolf, Michael O.; Patrick, Brian O.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 3571 - 3573
• a: 12.3347 ± 0.001 Å
• b: 4.0116 ± 0.0003 Å
• c: 13.6384 ± 0.0011 Å
• α: 90°
• β: 109.384 ± 0.003°
• γ: 90°
• Cell volume: 636.6 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No