Information card for entry 7245109

Structure parameters

• Formula: C26 H29 I N7 Na O14
• Calculated formula: C26 H29 I N7 Na O14
• SMILES: [I-].[Na]12345([O]6c7cc(N(=O)=O)c(N(=O)=O)cc7[O]5CC[O]4CC[O]3c3c([O]2CC[O]1CC6)cc(N(=O)=O)c(N(=O)=O)c3)([N]#CC)[N]#CC.N#CC
• Title of publication: Tetranitro- and Tetraamino- dibenzo[18]crown-6-ether Derivatives: Complexes for Alkali Metal Ions, Redox Potentials, Crystal Structures, Molecular Sorption, and Proton Conducting Behaviors.
• Authors of publication: Shimizu, Yuta; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 17.6971 ± 0.0003 Å
• b: 18.6927 ± 0.0003 Å
• c: 20.9582 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6933.1 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No