Information card for entry 7061626

Structure parameters

• Formula: C7 H15 Cl N2 O4
• Calculated formula: C7 H15 Cl N2 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[NH+]12CCNC(CC1)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: 6.7331 ± 0.0003 Å
• b: 8.6522 ± 0.0003 Å
• c: 8.8761 ± 0.0003 Å
• α: 77.838 ± 0.003°
• β: 88.7 ± 0.003°
• γ: 81.931 ± 0.003°
• Cell volume: 500.46 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No