Information card for entry 7245115

Structure parameters

• Formula: C40 H88 N8 Na Ne0.5 O46 S6
• Calculated formula: C80 H80 N16 Na O92 S12
• 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: 34.7439 ± 0.0009 Å
• b: 8.1437 ± 0.0002 Å
• c: 23.0281 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6515.7 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• 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: 0.1296
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2255
• Weighted residual factors for all reflections included in the refinement: 0.2615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No