Information card for entry 4335523

Structure parameters

• Formula: C35 H43 Cl2 N7 Ni O10 S2
• Calculated formula: C35 H43 Cl2 N7 Ni O10 S2
• SMILES: [Ni]12([S]3Cc4c(OCc5nc(COc6c(C[S]1CC[NH]2CC3)cccc6)ccc5)cccc4)([N]#CC)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
• 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: 11.7296 ± 0.0002 Å
• b: 24.3066 ± 0.0004 Å
• c: 14.7652 ± 0.0002 Å
• α: 90°
• β: 97.654 ± 0.001°
• γ: 90°
• Cell volume: 4172.15 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.09
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No