Information card for entry 7061628

Structure parameters

• Formula: C14 O4 Re
• Calculated formula: C14 O4 Re
• 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: 6.8907 ± 0.0005 Å
• b: 6.8907 ± 0.0005 Å
• c: 5.8523 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 277.88 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 413 ± 2 K
• Number of distinct elements: 3
• Space group number: 111
• Hermann-Mauguin space group symbol: P -4 2 m
• Hall space group symbol: P -4 2
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No