Information card for entry 7115113

Structure parameters

• Common name: [9]-thiohelicene
• Chemical name: [9]-thiohelicene
• Formula: C28 H12 S5
• Calculated formula: C28 H12 S5
• SMILES: c1cc2c(ccc3c2c2c(s3)ccc3sc4ccc5c(c6c7ccsc7ccc6s5)c4c23)s1
• Title of publication: Photochemical synthesis and structural properties of high membered thiohelicenes
• Authors of publication: Caronna, Tullio; Sinisi, Roberta; Malpezzi, Luciana; Meille, Stefano V.; Mele, Andrea; Catellani, Marinella
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 1139
• a: 14.655 ± 0.001 Å
• b: 10.656 ± 0.001 Å
• c: 13.976 ± 0.001 Å
• α: 90°
• β: 100.25 ± 0.01°
• γ: 90°
• Cell volume: 2147.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No