Information card for entry 1505617

Structure parameters

• Formula: C16 H14 Br2 S2
• Calculated formula: C16 H14 Br2 S2
• SMILES: Brc1c2cc(Br)c(c1)CSCc1ccc(CSC2)cc1
• Title of publication: Rhodium-catalyzed reactions of dithiols and 1,4-bis(bromomethyl)benzenes leading to enantioenriched dithiaparacyclophanes.
• Authors of publication: Tanaka, Ken; Hori, Tomoko; Osaka, Takuya; Noguchi, Keiichi; Hirano, Masao
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 4881 - 4884
• a: 6.8118 ± 0.0001 Å
• b: 9.889 ± 0.0002 Å
• c: 12.2513 ± 0.0002 Å
• α: 91.288 ± 0.001°
• β: 105.065 ± 0.001°
• γ: 103.457 ± 0.001°
• Cell volume: 772 ± 0.02 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No