Information card for entry 4316238

Structure parameters

• Formula: C26 H28 O2 S3
• Calculated formula: C26 H28 O2 S3
• SMILES: S1Cc2c(OCc3cc(ccc3)COc3ccccc3CSCCSCC1)cccc2
• Title of publication: Sulfur-Containing Mixed-Donor Tribenzo-Macrocycles and Their Endo- and Exocyclic Supramolecular Silver(I) and Copper(I) Complexes
• Authors of publication: Eun-Ju Kang; So Young Lee; Hayan Lee; Shim Sung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7510 - 7520
• a: 8.1947 ± 0.0009 Å
• b: 8.2259 ± 0.001 Å
• c: 18.386 ± 0.002 Å
• α: 95.482 ± 0.002°
• β: 91.689 ± 0.002°
• γ: 104.032 ± 0.002°
• Cell volume: 1195.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No