Information card for entry 4023461

Structure parameters

• Formula: C22 H8 S2
• Calculated formula: C22 H8 S2
• SMILES: s1ccc2c1C#CC#Cc1sccc1C#Cc1c(C#C2)cccc1
• Title of publication: Structure-Property Investigations of Conjugated Thiophenes Fused onto a Dehydro[14]annulene Scaffold
• Authors of publication: Matthew J. O'Connor; Robert B. Yelle; Lev N. Zakharov; Michael M. Haley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4424 - 4432
• a: 16.752 ± 0.003 Å
• b: 12.248 ± 0.002 Å
• c: 16.951 ± 0.003 Å
• α: 90°
• β: 109.933 ± 0.003°
• γ: 90°
• Cell volume: 3269.7 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1291
• 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