Information card for entry 4336492

Structure parameters

• Formula: C29 H42 Cu F6 N4 O10 S2
• Calculated formula: C29 H42 Cu F6 N4 O10 S2
• SMILES: O=S(=O)(C(F)(F)F)[O-].[Cu]123(OS(=O)(=O)C(F)(F)F)[N]45CC[NH]2CC[N]1(Cc1cc(OCCOCCOc2cc(C4)ccc2)ccc1)CC[NH]3CC5.OC
• Title of publication: Selective Retention of Methanol over Ethanol by a Cyclen-Based Cryptand/Copper(II) Complex
• Authors of publication: Yoichi Habata; Mari Ikeda; Ajay K. Sah; Kanae Noto; Shunsuke Kuwahara
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11697 - 11699
• a: 8.8773 ± 0.0004 Å
• b: 22.1125 ± 0.001 Å
• c: 18.5199 ± 0.0008 Å
• α: 90°
• β: 92.53 ± 0.001°
• γ: 90°
• Cell volume: 3631.9 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No