Information card for entry 4335522

Structure parameters

• Formula: C50 H54 Cd N6 O10 S4
• Calculated formula: C50 H54 Cd N6 O10 S4
• SMILES: [Cd]12([S]3Cc4c(OCc5nc(COc6c(CSCCN1CC3)cccc6)ccc5)cccc4)([S]1Cc3c(OCc4nc(COc5c(CSCCN2CC1)cccc5)ccc4)cccc3)(ON(=O)=O)ON(=O)=O
• Title of publication: Endo- and Exocyclic Supramolecular Complexes of Mixed-Donor Macrocycles via [1:1] and [2:2] Cyclizations
• Authors of publication: Seul-Gi Lee; Ki-Min Park; Yoichi Habata; Shim Sung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8416 - 8426
• a: 13.3879 ± 0.0002 Å
• b: 15.2353 ± 0.0003 Å
• c: 15.5975 ± 0.0003 Å
• α: 115.36 ± 0.001°
• β: 90.305 ± 0.001°
• γ: 115.762 ± 0.001°
• Cell volume: 2516.4 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No