Information card for entry 7034594

Structure parameters

• Formula: C7 H13 Cl N2 O5
• Calculated formula: C7 H13 Cl N2 O5
• SMILES: Cl(=O)(=O)(=O)[O-].[N+]1(CCOCC1)(C)CC#N
• Title of publication: Crystal structures, phase transitions, and switchable dielectric behaviors: comparison of a series of N-heterocyclic ammonium perchlorates.
• Authors of publication: Shi, Ping-Ping; Ye, Qiong; Li, Qiang; Wang, Hui-Ting; Fu, Da-Wei; Zhang, Yi; Xiong, Ren-Gen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 8221 - 8231
• a: 6.6726 ± 0.0013 Å
• b: 19.552 ± 0.004 Å
• c: 8.2906 ± 0.0017 Å
• α: 90°
• β: 96.5 ± 0.03°
• γ: 90°
• Cell volume: 1074.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No