Information card for entry 7109518

Structure parameters

• Formula: C24 H24 S6
• Calculated formula: C24 H24 S6
• SMILES: S1SCc2ccc(CSSCc3ccc(CSSCc4ccc(C1)cc4)cc3)cc2
• Title of publication: Pnictogen-directed synthesis of discrete disulfide macrocycles
• Authors of publication: Mary S. Collins; Matthew E. Carnes; Aaron C. Sather; Orion B. Berryman; Lev N. Zakharov; Simon J. Teat; Darren W. Johnson
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6599
• a: 11.7852 ± 0.0019 Å
• b: 5.2544 ± 0.0009 Å
• c: 39.59 ± 0.006 Å
• α: 90°
• β: 91.346 ± 0.003°
• γ: 90°
• Cell volume: 2450.9 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No