Information card for entry 7061629

Structure parameters

• Formula: C7 H15 N2 O4 Re
• Calculated formula: C7 H15 N2 O4 Re
• SMILES: [Re](=O)(=O)(=O)[O-].N12CCC(CC1)[NH2+]CC2
• 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: 13.725 ± 0.002 Å
• b: 13.75 ± 0.002 Å
• c: 10.9708 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2070.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No