Information card for entry 7245108

Structure parameters

• Formula: C28 H32 I K N8 O14
• Calculated formula: C28 H32 I K N8 O14
• SMILES: [I-].[K]12345([O]7CC[O]1CC[O]2c1cc(N(=O)=O)c(N(=O)=O)cc1[O]3CC[O]4CC[O]5c1cc(N(=O)=O)c(N(=O)=O)cc71)([N]#CC)([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: 18.5633 ± 0.0003 Å
• b: 9.31515 ± 0.00017 Å
• c: 21.2695 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3677.92 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No