Information card for entry 7061627

Structure parameters

• Formula: C32 Cl0.29 O24
• Calculated formula: C32 Cl0.29 O24
• Title of publication: Two quasi-spherical molecules [1,4-diazabicyclo(3.2.2)nonane]X (X = ClO4, ReO4) exhibit switchable phase transition, dielectric and second-harmonic-generation properties
• Authors of publication: You, Xiuli; Rao, Wenjun; Han, Keke; Wang, Lingyu; Zhang, Mengxia; Wei, Zhenhong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 30
• Pages of publication: 14404 - 14409
• a: 6.3959 ± 0.001 Å
• b: 6.3959 ± 0.001 Å
• c: 6.3959 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 261.64 ± 0.07 ų
• Cell temperature: 438 ± 2 K
• Ambient diffraction temperature: 438 ± 2 K
• Number of distinct elements: 3
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for all reflections: 0.4057
• Residual factor for significantly intense reflections: 0.2769
• Weighted residual factors for significantly intense reflections: 0.5924
• Weighted residual factors for all reflections included in the refinement: 0.6276
• Goodness-of-fit parameter for all reflections included in the refinement: 2.523
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No