Information card for entry 4031154

Structure parameters

• Common name: PRB006
• Formula: C31 H22 S
• Calculated formula: C31 H22 S
• SMILES: c1(c(cc(c2ccccc2)s1)c1c(c(ccc1)c1ccccc1)C#Cc1ccccc1)C
• Title of publication: Cobalt-Catalyzed Cross-Benzannulation of Conjugated Enynes and Diynes.
• Authors of publication: Röse, Philipp; Garcia, Carmen Carlota Magraner; Pünner, Florian; Harms, Klaus; Hilt, Gerhard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7311 - 7316
• a: 15.4352 ± 0.0006 Å
• b: 11.6815 ± 0.0004 Å
• c: 12.8772 ± 0.0005 Å
• α: 90°
• β: 109.697 ± 0.0012°
• γ: 90°
• Cell volume: 2185.98 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No