Information card for entry 4335524

Structure parameters

• Formula: C50 H56 N6 Ni O10 S4
• Calculated formula: C50 H56 N6 Ni O10 S4
• SMILES: c1cc2COc3ccccc3CSCC[NH]3CC[S](Cc4ccccc4OCc(c1)n2)[Ni]13(ON(=O)=O)([NH]2CCSCc3c(cccc3)OCc3cccc(n3)COc3c(C[S]1CC2)cccc3)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: 10.6383 ± 0.0013 Å
• b: 11.9057 ± 0.0014 Å
• c: 19.717 ± 0.002 Å
• α: 90°
• β: 96.529 ± 0.003°
• γ: 90°
• Cell volume: 2481.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1361
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1971
• Weighted residual factors for all reflections included in the refinement: 0.2339
• 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