Information card for entry 7245113

Structure parameters

• Formula: C20 H28 N4 O6.33333
• Calculated formula: C20 H28 N4 O6.33333
• SMILES: O1CCOCCOc2cc(N)c(N)cc2OCCOCCOc2cc(N)c(N)cc12.O
• 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: 16.8353 ± 0.0004 Å
• b: 8.4802 ± 0.0002 Å
• c: 23.129 ± 0.0006 Å
• α: 90°
• β: 110.799 ± 0.008°
• γ: 90°
• Cell volume: 3086.9 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No