Information card for entry 4316237

Structure parameters

• Formula: C25 H27 N O3 S2
• Calculated formula: C25 H27 N O3 S2
• SMILES: O1CCSCc2ccccc2OCc2nc(COc3ccccc3CSCC1)ccc2
• 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: 8.6987 ± 0.0005 Å
• b: 8.9216 ± 0.0005 Å
• c: 28.6653 ± 0.0015 Å
• α: 90°
• β: 94.184 ± 0.003°
• γ: 90°
• Cell volume: 2218.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No