Information card for entry 4316583

Structure parameters

• Formula: C16 H8 S3
• Calculated formula: C16 H8 S3
• SMILES: c1cc(c(c2ccc(c3c(ccs3)C#C)s2)s1)C#C
• Title of publication: Photophysical Properties and Electropolymerization of Gold Complexes of 3,3''-Diethynyl-2,2':5',2''-terthiophene
• Authors of publication: Angela M. Kuchison; Michael O. Wolf; Brian O. Patrick
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8802 - 8812
• a: 10.976 ± 0.003 Å
• b: 5.5313 ± 0.0016 Å
• c: 23.015 ± 0.007 Å
• α: 90°
• β: 98.154 ± 0.008°
• γ: 90°
• Cell volume: 1383.2 ± 0.7 ų
• Cell temperature: 296 ± 0.1 K
• Ambient diffraction temperature: 296 ± 0.1 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: 0.0566
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No