Information card for entry 7109520

Structure parameters

• Formula: C43 H38 S6
• Calculated formula: C43 H38 S6
• SMILES: S1SCc2cccc3c(cccc23)CSSCc2cccc3c(cccc23)CSSCc2cccc3c(cccc23)C1.c1cccc(c1)C
• 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: 8.735 ± 0.004 Å
• b: 38.295 ± 0.016 Å
• c: 11.313 ± 0.005 Å
• α: 90°
• β: 97.668 ± 0.008°
• γ: 90°
• Cell volume: 3750 ± 3 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: 0.1463
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No