Information card for entry 4316244

Structure parameters

• Formula: C27 H30 Cl2 Cu I O2 S3
• Calculated formula: C27 H30 Cl2 Cu I O2 S3
• SMILES: [Cu]12(I)[S]3CC[S]1CC[S]2Cc1c(OCc2cc(ccc2)COc2c(C3)cccc2)cccc1.C(Cl)Cl
• 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: 20.87 ± 0.004 Å
• b: 6.879 ± 0.0014 Å
• c: 20.667 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2967.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No